diff --git "a/datasets/downstream/molecule/prediction/property/MoleculeNet/MUV/valid.csv" "b/datasets/downstream/molecule/prediction/property/MoleculeNet/MUV/valid.csv"
new file mode 100644--- /dev/null
+++ "b/datasets/downstream/molecule/prediction/property/MoleculeNet/MUV/valid.csv"
@@ -0,0 +1,4896 @@
+SMILES,Text,Label
+O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)c1cccnc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cn1c(C2=C(N)N(c3ccc4c(c3)OCCO4)CC2=O)nc2ccccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cn1cc(/C=C2\SC(=O)NC2=S)c2ccccc21,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(OC)c(/C=N/c2ccccc2-c2nc3ccccc3[nH]2)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NCC3CCCO3)c3ccco3)n2)o1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CCC1CCCCC1)Nc1ncn[nH]1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cn1c(=O)c2[nH]c(NCC3CCCO3)nc2n(-c2ccccc2)c1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(C)c2c(N)c(S(=O)(=O)c3ccccc3)sc2n1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cn1c(CN2CCOCC2)nnc1SCC(=O)NCCc1ccccc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1)C1COc2ccccc2O1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(OCCCC(=O)N1CCOCC1)c1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(Nc2nc(CSc3nnc(-c4cccs4)o3)cs2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCOc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NC2CCCC2)c(=O)c2ccccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCn1c2ccccc2c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3nc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC(=O)c1c(C)n(CC2CCCO2)c2ccc(O)cc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(NC(=O)c2ccco2)c(NC(=O)Cc2cccs2)c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1ccc(NC(=O)C2CC2)cc1NS(=O)(=O)c1ccc(F)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCCc4ccccc4)n32)CO1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1OC,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CCNS(=O)(=O)c1cccs1)NCc1ccco1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CN1CCN(CC#CC2(O)CCCCC2)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCN(CC)c1ccc2c(c1)oc(=O)c1c(Cl)cc(=O)oc12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1(C(=O)NC2CCCC2)CCC(=O)N1CCC1=CCCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(NC(=O)CSc2ncn(-c3ccccc3)n2)no1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCN(Cc2ccccc2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1nc(-c2ccc(OCC(=O)NCC3CCCO3)cc2)c2ccccc2c1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC1(C)CC(CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCN1/C(=C(\C#N)C(=O)CCc2ccccc2)Nc2ccccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(Nc2cccc([N+](=O)[O-])c2)n2c(nc3ccccc32)c1C#N,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCCN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)c1cc2ccccc2oc1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCCc1c[nH]c2ccccc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(c1ccc2c3c(cccc13)CC2)N1CCOCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccccn2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1=C(C#N)C(c2ccoc2)C(C(=O)OCc2ccccc2)=C(N)S1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOc1ccc(S(=O)(=O)NCc2ccc(F)cc2)c2cccnc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc2cc3cc(C(=O)NCCN4CCOCC4)oc3nc2c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc2cccnc12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)noc2C)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+N#Cc1cnn2c1nc(N1CCOCC1)c1ccccc12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC3COc4ccccc4O3)cc2)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccn1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)Cc1csc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)n1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1nc2ncccn2c1-c1csc(NCc2ccco2)n1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(-c2cc3ccccc3n2CC(O)CN2CCN(CCO)CC2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC1CC(C)CN(Cc2nc(N)nc(Nc3ccc4ccccc4c3)n2)C1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CN(C)C(CNC(=O)CCCc1c[nH]c2ccccc12)c1ccco1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=c1cc2n(c(=O)[nH]1)CCC1=C2CCCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)C1CCCCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC1(C)Cc2ccccc2C2CC(O)C(=O)N21,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(S(=O)(=O)/N=C/c2ccco2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cc(NC(=O)CO/N=C/c2ccc3c(c2)OCO3)ccc1Br,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NC1=NCCS1)c1ccc(OCC2CCCO2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1nn(C)cc1C(=O)N(C)C12CC3CC(CC(C3)C1)C2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NCc1ccc2c(c1)OCO2)c1ccc2snnc2c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Nc1ccon1)c1csc2c1CCCC2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(O)C1CCC(=O)N1C1c2ccccc2Oc2ccccc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(OC(C(=O)NC1CCCC1)c1ccncc1)C1=Cc2ccccc2OC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C1NC(=O)C2(CCc3ccccc32)N1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(C(=O)NC2=C(C#N)CCC2)cc1OC,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CN(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1nn(CC(=O)Nc2ccc3c(c2)oc2ccccc23)c(=O)c2ccccc12,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(O)c1c(-c2ccccc2)c2oc3ccccc3c2[nH]c1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CSc1nnc2ccccn12)NCc1cccs1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COCCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccncc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOC(=O)C1=C(C)NC(Nc2nccs2)(C(F)(F)F)C1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NCCN1CCN(C(=O)c2cccs2)CC1)c1cccs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1Cc2ccccc2N1C(=O)CCn1c(=O)sc2ccccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC(=O)c1c(N)[nH]c(-c2ccccc2)nc1=S,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCOc1ccc(Cc2nc(=O)c(CC(=O)N3CCCCC3)c(C)[nH]2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(N2CCN(c3ccccc3)CC2)n2c(n1)nc1ccccc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cn1c(=O)c2cnc(N3CCOCC3)nc2n(C)c1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CCCC(=O)NCC1CCCO1)NCC1CCCO1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1c(Nc2cc(=O)oc3ccccc23)c(=O)n(-c2ccccc2)n1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c(C)o1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccccn3)S2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1CN(c2ccc(Cl)cc2)C2(CCCCC2)S1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)c1ccc(F)cc1)C(F)(F)F,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)NC3CCCCC3)nc2c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2N)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccc2c(c1)CCc1c(C(=O)NCc3ccc(F)cc3)noc1-2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+c1cncc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(O)c1cc(C(=O)C2CC2)c[nH]1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(O)c1c(-c2ccccc2)c2oc3ccccc3c2[nH]c1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nn2cnnc2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(=O)c1c(N2CCOCC2)nc(=S)n(Cc2ccccc2)c1C,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC/N=C1\Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)CC(=O)N2)c(C)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(=O)nc(-n2nc(C)c(Oc3ccccc3O)c2C)[nH]1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=c1nc(Nc2ccccc2)[nH]c(N2CCCC2)n1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCC(C)NC(=O)CSc1nnc(-c2ccoc2C)n1CC1CCCO1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC1CCN(C(=O)c2cc3ccccc3c(=O)o2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(-c4ccco4)o3)CC2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C1C=C(N2CCN(C(=O)c3ccccc3)CC2)C2(CCCCC2)O1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOC(=O)N1CCN(C(=O)CCSCCc2ccncc2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCn1c(COc2ccccc2C)nnc1SCC(=O)NC1CCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(C)nc(SCc2nnc(SCC(=O)OC3CCCCC3)o2)n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CN1CC(=O)N=C1NC(=O)C12CC3CC(CC(C3)C1)C2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(OCCOCCNC1=NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccccc2)C1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccccc1C(=O)N1CCN(CCc2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cn1c(NC(=O)C2c3ccccc3Oc3ccccc32)cc(=O)n(C)c1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)c1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCOCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cccc(N/C(N)=N/c2nc(=O)c3c([nH]2)CCCC3)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=c1c2cc3c(=O)n(CC4CCCO4)c(=O)c3cc2c(=O)n1CC1CCCO1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(Cl)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc(-c2nnc(N3CCOCC3)nc2-c2ccccc2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=c1[nH]c(C2CC2)nc2sc3c(c12)CCCC3,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NC1CCCCCCC1)c1cnccn1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC1=C(C(=O)NCCN2CCOCC2)C2(CCC(C)CC2)OC1=O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(C)Cn1c(O)cc(=O)nc1SCc1nnc(-c2cccs2)o1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCCC2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CSc1n[nH]c(-c2cccs2)n1)NCc1cccs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(=O)nc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)[nH]1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC1(C)C(=O)OC(c2ccccc2)C2(CCCC2)C1=O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1(C)CC(=O)C2=C(C1)OC(c1cccs1)C(C#N)=C2N,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCn1c(=O)cc(OCC(=O)Nc2cccnc2)c2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1cc(OC)nc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C1Cc2ccccc2C(=O)N1CCc1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccncc2)C(C#N)=C(N)O3)cc1OC,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(-c2noc(C3CCCN(C(=O)CCc4ccccc4)C3)n2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(-n2ccc(=O)[nH]c2=O)nc(-c2ccccc2)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C1N(CN2CCOCC2)c2ccccc2C1(O)c1c[nH]c2ccccc12,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccccc1N1CCN(C2=NC(=O)/C(=C/c3cn[nH]c3-c3ccccc3)S2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1noc(C)c1COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CSc1ccc(Cl)cc1)Nn1cnnc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccncc3)n2)nc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCCCC2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)Cn1c(=O)c(-c2ccccc2NCc2ccccc2)nc2ccccc21,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1Cc2ccccc2N1C(=O)C1CCCCN1S(=O)(=O)c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1cccc(C2(O)CCN(C(=O)C3CC3)CC2)c1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CCCn1cc([N+](=O)[O-])cn1)NC1CCCCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(=O)c1coc2ccc(OCCN3CCCCC3)cc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(Cc1cccs1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NC2CCCC2)c(=O)c2ccccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2ccccc2n1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)Cc2ccccc2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(Br)cn1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN3CCN(C)CC3)c12,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCc1nc(OCc2ccco2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC1(C)NC(=O)N(CCOCCSc2ccccc2)C1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CN(C)c1nc2n(c(=O)n1)CCO2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1nn(-c2ccccc2)c2c1CC1(C(=O)N(C)C(=O)N(C)C1=O)C1CCCCN21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)o1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCSc1nc(-c2ccc(OC)cc2)n(-c2nc3ccccc3s2)n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(O)CC1Sc2nc3ccccc3n2C1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Oc1ccc2c(c1)CCC2)N1CCOCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CN(Cc1cccs1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C1CC(N2CCN(Cc3ccccc3)CC2)C(=O)N1CCc1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cn1cnnc1SC(C(=O)c1ccccc1)c1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C1C2CCN(CC2)C1Cc1ccc2ccccc2c1O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+N#C/C(=C\c1ccc(N2CCCCC2)o1)C(N)=O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccccc1N1C(=O)CC(SC2=NCCS2)C1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2ccco2)c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+N#CC(C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCOC(=O)N1CCC(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCOc1ccc(-c2cc(CCCC(=O)NCc3cccnc3)no2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+NC(=O)CSc1nnc(COc2ccccc2)n1C1CCCCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+c1ccc(-n2nnnc2-n2ccnc2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(Nc1cccc2ccccc12)N1CCC2(CC1)OCCO2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)c(C)c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(NC1=NCCS1)c1ccc(OCC2CCCO2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc2ccccn2)c(OC)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Cc1cccs1)NNC(=S)NCc1ccc(Cl)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccco3)c21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc(NC(=O)COC(=O)c2ccnn2C)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=S(=O)(c1ccc(NC2CCCc3ccccc32)nc1)N1CCOCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC1(C)CC(=O)C(=CNC2=CC(=O)CC(C)(C)C2)C(=O)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+C=CCn1c(SCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CCC)nnc1-c1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCCc1nc(-c2ccc(-c3ccc(F)cc3)cc2)no1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cn1c(C(=O)N2CCCC(C(=O)NCCCSC3CCCCC3)C2)cc2sccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Nc1cccnc1)c1scc2c1OCCO2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=c1nc2n(c3cc(Cl)c(S(=O)(=O)N4CCOCC4)cc13)CCCCC2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1n[nH]c(SCC(=O)NCCc2ccccc2)nc1=O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc(S(=O)(=O)CC2CSc3ncnc4ncn2c34)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(S(=O)(=O)NC2=NCN(CCN3CCOCC3)CN2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(CNc2nc3ccccc3s2)s1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=S(=O)(c1cccc2nsnc12)N1CCN(C/C=C/c2ccccc2)CC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC1(C(=O)NC2CCCC2)CCC(=O)N1CCC1=CCCCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=S(=O)(c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1)N1CCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccs2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccco1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccc5c(c4)OCO5)c3C2=O)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1(C)CC(=O)C(C2(O)C(=O)NC(=O)NC2=O)=C(O)C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(O)CSc1nnc(Cn2cnc3ccccc32)n1CCc1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CN1CCN(S(=O)(=O)c2ccc(SCCOc3ccccc3)nc2)CC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=c1nc2scc(-c3ccccc3)n2c2ccccc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOc1ccc(-c2nc(C#N)c(NC3CC3)o2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C1CC(c2ccoc2)CC(Nc2ccccc2)=C1C(=O)Nc1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(c2ccccn2)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NC1CCCCCC1)c1c(O)n2c3c(cccc3c1=O)CCC2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(Nn1c(=S)[nH]c2ccccc2c1=O)c1ccncc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Brc1ccc(-c2csc(/N=C/N3CCOCC3)n2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+N#Cc1nc(-c2cccs2)oc1NCC1CCCO1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1n[nH]c(NC2CCCCC2)nc1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Nc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c1)c1ccccn1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(COc1ccccc1)Nc1nnc(-c2ccccc2)o1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CN(C1CCCCC1)S(=O)(=O)Cc1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C1CCCC2=C1C(O)(C(F)(F)F)C(=O)N2Cc1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCn1nc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c2ccccc2c1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc2c(c(=O)n1Cc1cccnc1)C(c1cccs1)C(C#N)=C(N)O2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(=O)Nc1c(O)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCN1CCCC1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cccc(NCc2nc(SCC(N)=O)n[nH]2)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NCCc1ccc(Cl)cc1)C1CC(=O)N(C2CCCCC2)C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCOC(=O)C1CCN(c2c(NCCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1noc(C)c1COc1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOc1ccc2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1nn(CCc2n[nH]c(=S)n2-c2ccc(F)cc2)c(C)c1[N+](=O)[O-],"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=S(=O)(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+c1cn2c(NC3CCCC3)c(-c3ccc(N4CCOCC4)cc3)nc2cn1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccc(-c2noc(Cc3cccs3)n2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+N#C/C(=C\c1cccc(Oc2ccccc2)c1)C(=O)N1CCOCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc2c(cc(C(=O)OCC(=O)NCc3cccs3)n2C(C)C)o1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=c1ccnc(NCCc2ccccc2)[nH]1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCn1cc(Br)c(-c2nc3ccccc3c(=O)n2N)n1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(OCN1C(=O)c2ccccc2C1=O)/C(=C\c1ccco1)NC(=O)c1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nnc(SCCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+c1cncc(-c2nc(Oc3ccc(-c4nnco4)cc3)c3c4c(sc3n2)CCCC4)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=S(=O)(c1ccc(Cl)s1)N1CCN(C/C=C/c2ccccc2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=c1c2c(-c3cccs3)csc2[nH]c(=S)n1-c1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CCNc1ccc(Cc2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nc(N2CCN(Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1oc(-c2ccccc2F)nc1CN1CCC(C(=O)NC2CC2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+c1ccc(-n2nnnc2SCc2cccc3nsnc23)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(C)CNC(=O)c1noc2c1CCCC2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC(=O)Oc1ccc(/C=C2\N=C(C3CCCCC3)OC2=O)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2sccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cnc(C(=O)OCC(=O)N2CCc3ccccc3C2)cn1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCOC(=O)N1CCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=c1oc2ccccc2n1CCCCCn1c(=O)oc2ccccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Nc1nc(-c2ccco2)nc(N2CCCCC2)n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1ccc(/C=C/C=N/NC(=O)COc2ccc(OC)cc2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(c1ccc(-c2ccccc2)cc1)c1ccccc1C(=O)N1CCOCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCCN1CCCc2ccccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Nc1ccc2c(c1)OCO2)Oc1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccccn1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1c2nc3ccccc3n2C(CC(=O)NCc2ccccn2)C(=O)N1Cc1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+C=CCSc1nc2ccccc2n1Cc1nnc(-c2cccs2)o1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC3COc4ccccc4O3)cc2)n1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+C=CCn1c(SCC(=O)NCC2CCCO2)nnc1C1CCCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccccc1OCCSc1nc2ccc([N+](=O)[O-])cc2s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NC1c2ccccc2-c2ccccc21)c1ccco1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccc(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(CC(=O)NC2=CC(=O)/C(=C3/Nc4cc(C)ccc4O3)C=C2)cc1OC,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+c1ccc2c(c1)OCC(CNC1=NCCCCC1)O2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCCCC1)NCc1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOc1ccccc1NC(=O)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOc1ccc(-c2cc(NC(=O)Cn3ncc4c3-c3ccccc3OC4)on2)cc1OCC,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1-c1cccnc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ncccn2)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCn1cc(C(=O)NCc2cccs2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(NC(=O)C2CC2)cc1NS(=O)(=O)c1ccc(F)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc(Br)o1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(COC(=O)C1COc2ccccc2O1)NC(=O)NC1CCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CN(Cc1ccco1)S(=O)(=O)c1cccs1)Nc1ccccc1C(F)(F)F,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CSc1nnc(NCc2ccccc2)s1)c1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1nc(Sc2nnnn2C)c2c3c(sc2n1)CCC3,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1nc2ccccc2s1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCCCNc1nc(N(C)c2ccccc2)nc(-n2ccnc2)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1CCC(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2N)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOC(=O)CNC(=O)CSc1nnc(Cn2cnc3ccccc32)n1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCN(CC)S(=O)(=O)c1ccc2nc(COC(=O)c3n[nH]c4ccccc34)[nH]c2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(O)c(C2(C(F)(F)F)NCCNC2=O)cc1C,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(C)n2nc(C(=O)NCc3ccccc3)cc2n1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1c(/N=C/c2cc3c(cc2Cl)OCO3)c(=O)n(-c2ccccc2)n1C,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cccc(NS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Nc4cccc(C)c4C)ccc2-3)c1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NCc1ccco1)c1cc2c(s1)CSC2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+N#Cc1cc2c(nc1SCc1ccncc1)CCC2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOC(=O)C1=C(C)N=C2N=C(SCc3cccnc3)NN2C1c1ccc(OC)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=S(=O)(Nc1nc2ccccc2nc1NCCN1CCOCC1)c1cccc(Cl)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nc3ccccc3s2)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1(C)CC(=O)C=C(Nc2ccccc2NC(=O)c2cnccn2)C1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)N1CCC(NC(=O)CCc2nc(C3=CCN(C)CC3)no2)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(c1ccccc1)O3,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc2cccnc12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COCc1n[nH]c(=S)n1-c1cccc2ccccc12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc2cc3c(N)c(C(=O)N4CCCC4)sc3nc2c1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(=O)oc(C)c1C(=O)NC12CC3CC(CC(C3)C1)C2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(c1ccco1)N1CCN(C(=O)c2cnn3cccnc23)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cnc(C(=O)Nc2ccccc2-n2cccc2)cn1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NC1CCN(Cc2ccccc2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CCCOc1ccccc1)N1CCc2ccccc2C1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)on1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCc1cccs1)C1CCCN(c2nc3ccccc3o2)C1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(Cc2ccccc2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+OCC1(Cc2ccccc2)CCN(Cc2ccc(-c3ccco3)cc2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccc(F)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1ccc(C(=O)CSC2=C(C#N)C(c3ccco3)CC(=O)N2)c(C)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(c1cc2ccccc2oc1=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(CC)cc1Br,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCN(CC)C(=O)NC1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)N1CCc2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+C/C(NC1CCCCC1)=C(/C#N)C(=O)NCCN1CCOCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCC1(CC)C(=O)NC(=O)N=C1NCCc1c[nH]c2ccccc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=c1[nH]c(=O)n(CCO)c2nnn(Cc3ccccc3)c12,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1c(=O)c(C(=O)CSc2nnc(Nc3ccccc3)s2)c(N)n(Cc2ccccc2)c1=O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N2CCCCCC2)s1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccc(-c2nc(CSCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CCC(=O)NC1CC1)Nc1nnc(C2CCCCC2)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)c1sc(=S)n(CC)c1NC(=O)C1CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Nc1nnc(N2CCc3ccccc32)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(OCC(=O)Nc2cccc3cccnc23)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1nc2ccccc2c(=O)n1/N=C/c1ccncc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=c1oc2ccccc2cc1-c1cn2cccnc2n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccs1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Nc1ccc2c(c1)OCCO2)c1cc(-n2cnnc2)ccc1Cl,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(Cc1ccccc1)NC(NCCCN1CCOCC1)(C(F)(F)F)C(F)(F)F,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=[n+]1c2c(n([O-])c3c1CCCC3)CCCCC2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC(=O)N1CCc2cc(C(=O)CN3CCCN(Cc4ccc(F)cc4)C3)ccc21,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NCCCN1CCCCC1)C1CCC(=O)N1CCc1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Nc1ccc(Cl)cc1)N(Cc1cccs1)Cc1cccs1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=c1[nH]c2cc(Cl)ccc2n1-c1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2CCc1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1nc(Nc2ccc3c(c2)OCO3)nc(OC)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)OCCO1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1cncc(CNc2c3c(nc4nnnn24)CCCC3)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+C/C(=N\n1c(C)cc(C)c(C#N)c1=O)c1cccs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCOCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc(C(C)C)c(OCc2ccc(-c3nnco3)cc2)c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC(C)(C)n1nc2c(c1NC(=O)Cc1cccc3ccccc13)CS(=O)C2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1nc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cs1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(Nc2nc3ccccc3[nH]c2=O)n(-c2ccccc2)n1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(Cl)cc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CSC1=NCCN1)C1COc2ccccc2O1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCC(C)(C)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCC2(CC1)OCCO2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc(-c2nnn(CC(=O)N3CCCc4ccccc43)n2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1cnc2sc3c(n2c1=O)CCCC3)c1ccc(F)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1nn(C)c(C)c1S(=O)(=O)N1CCc2ccccc21,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CSCCC(NC(=O)c1ccccc1)C(=O)NC1CCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+c1cncc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1ccc(Nc2nc(N3CCCCC3)nc3ccccc23)c(OC)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+N#Cc1ccc(OCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1c(C)n(C(=O)CSc2nncn2C)c2ccccc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CSc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+N#Cc1ccc(COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CS(=O)(=O)N1CCCC(c2nc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)no2)C1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C1NC(=S)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1noc(C)c1C(=O)Nc1ccccn1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CC1CCCCC1)NCc1ccccn1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCc2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc2nsnc2c1S(=O)(=O)NCc1ccncc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CCN1CCOCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Nn1c(-c2ccccn2)nnc1-c1ccccn1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)/C(=N\Nc1ccc(OC)cc1)c1csc(Nc2ccccc2)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCc1nc2ccc(C(=O)NCc3ccco3)cc2nc1CC,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+FC(F)(F)c1cccc(OCCOCCn2cncn2)c1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccccc1NS(=O)(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=c1c(N2CCCCC2)coc2ccccc12,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COC(=O)c1ccc(CSc2nnc(-c3ccncc3)o2)o1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(Cl)cc12,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(-c2[nH]nc3c2C(c2cccc(O)c2)C(C#N)=C(N)O3)c(C)s1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Fc1ccc(-c2noc(C3CCN(Cc4cccnc4)CC3)n2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cn1cnnc1SCC(=O)n1c2ccccc2c2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2nc(-c3ccccc3)no2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+C/C(=N\NC(=O)Cc1cccn1C)c1cccc2ccccc12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCOCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=S(=O)(NCc1ccccn1)c1ccc(Br)s1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC1=CC(C)(C)N(C(=O)CSc2nccn2C)c2cc(C)ccc21,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc2ncn(S(=O)(=O)N3CCCCC3)c2cc1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cn1c(=O)cc(OCCCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+FC(F)(F)c1nnc2sc(-c3cccs3)nn12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1cccs1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1nc(-c2ccncc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCCc1nnc(NC(=O)CCC(=O)N2CCN(CCn3c(C)ccc3C)CC2)s1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+C=C(C)C1Cc2nc(N)nc(C)c2C1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+ON/C(=N\c1ccc(Cl)cc1)c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)no1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1C)oc1ccccc12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CSC2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cccc(C(OC(=O)c2ccco2)C(=O)NCc2ccccc2)n1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(C(=O)NCCCN2CCN(c3cc(Cl)ccc3C)CC2)n(-c2ccccc2)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=c1c2ccccc2ncn1C1CCCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(COc1ccc(-c2nnco2)cc1)NC1CCCc2ccccc21,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c(OC)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC3CCCc4ccccc43)ccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COC(=O)c1c(C)[nH]c(C(=O)C(Cc2ccccc2)N(C)C)c1C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN3CCN(C)CC3)c12,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CC1CCCC1)NCCc1cn2ccccc2n1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cccc(C)c1NC(=O)N1CCC(n2cnc3ccccc32)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(NCCN1CCOCC1)c1cccs1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+NC(=O)c1ccsc1NC(=O)COC(=O)C1CCCN1C(=O)c1cccs1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2n1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+N#CC1=C(N)Oc2n[nH]c(-c3ccncc3)c2C1c1ccsc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccccc1NC(=O)Cc1noc(CN(C)Cc2cccs2)n1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2cccs2)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2N)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nnc(SCCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(NCc1ccco1)c1ccc2snnc2c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC1(C)Oc2ccc(C(=O)N3CCCCC3)cc2N(CC(=O)NCc2ccccc2)C1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCN(CC)S(=O)(=O)N1CCC(C(=O)NC(C)CCc2ccccc2)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+C/C(=N\NC(=O)Cc1cccn1C)c1cccs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1nsc(-c2ccccc2)n1)c1ccncc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCOCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCn1c2ccccc2c2nnc(SCc3ccc(C(=O)OC)o3)nc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=[N+]1C=C(c2ccccc2)N([O-])C2CCCCC21,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc2c(cc(C(=O)OCC(=O)NCc3cccs3)n2C(C)C)o1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1cccnc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccco1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCN(CC)C1=CC(=O)/C(=C/Nn2nnnc2N)C=C1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC(=O)N1CCN(c2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CN(C)c1nc(Oc2ccc(C(=O)OCC(=O)Nc3ccccc3)cc2)nc(N(C)C)n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C1CCCN1c1ccc(S(=O)(=O)NCc2ccco2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C1CC(N2CCN(CCc3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(C)n1NC(=O)c1ccco1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+N#C/C(C(=O)c1ccccc1)=C1/CCCCCN1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)n2C)n(C)c1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc2ccccc2n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)c1nn(-c2ccc3ccccc3c2)cc1O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NC1CCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCn1c(SCCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccnc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(NCC1c2ccccc2CCN1C(=O)CN1C(=O)c2ccccc2C1=O)C1CCCCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1nnc(NC(=O)CSc2nc3c(c(=O)n2CCc2ccccc2)SC(C)C3)s1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOC(=O)c1cnc(SC)nc1N1CCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NC3CCCCC3C)ccc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COC(=O)c1ccc(Oc2nc(C)cc(Oc3ccccc3)n2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2C)n(C)c1=O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COC(=O)C1OC2(OC1C(=O)OC)c1ccccc1-c1ccccc12,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccc(-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1OC,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1c(C2OC(=O)C3(CCCCC3)C(=O)C2(C)C)c(=O)n(-c2ccccc2)n1C,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)Nc1nnc(-c2ccccc2)o1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cn1c(C(=O)N2CCCC(C(=O)NCc3cccs3)C2)cc2sccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1cc(NC(=O)C2CCCCC2)c(OC)cc1NC(=O)CN1CCCCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cn1ccnc1SCC(=O)NC1CCCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(-n2c(SCC(=O)Nc3ccc4cn[nH]c4c3)nnc2-c2ccco2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C1NC2=C(C(=O)CCC2)C(c2ccc3ncccc3c2)N1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CN1CCOc2ccccc21)NC1CCN(Cc2ccccc2)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2ccccc2OC)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(COc1cccnc1[N+](=O)[O-])Nc1ccccc1Sc1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1nnnn1C1CCCCC1)Nc1ccc2c(c1)OCO2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1nnc(SCC(=O)NC2CC2)n1CCc1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cn1c(=O)cc(OCCCC(=O)NC2CCCC2)c2ccccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cn1cnnc1SCC(=O)N1CCC(Cc2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1nnnn1-c1ccc2c(c1)CCC2)NCc1cccs1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2c1=O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NCCN1CCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)C1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CSc1nsc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cccc2cc(CN(Cc3ccccc3)C(=O)N3CCOCC3)c3nnnn3c12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1cc(CCC(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1oc(C(=O)O)cc1CSc1nnc(-c2ccccc2)n1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCCc1c(O)n(-c2ccccc2)c(SCCN2CCOCC2)nc1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+FC(F)(F)c1cc(-c2ccco2)nc(N2CCOCC2)n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1=C(C(=O)Nc2ccccc2C)C2(CCCC2)C(C(N)=O)C(=O)N1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)NCc1ccco1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)no1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)CCn2ccnc2C)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1cccc(-c2nnc(N(C)C(=O)C3CCOC3)s2)c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C1N(CCCCN2C(=O)C3(OCCO3)c3ccccc32)c2ccccc2C12OCCO2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NC1CCCCC1)c1cc(-c2ccccn2)nc2ccccc12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1occc1C(=O)NC(C)C1CCCO1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COC(=O)C1=C(NC(C)=O)CCS1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1noc(C)c1CN1C(=O)NC2(CCc3ccccc3C2)C1=O,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CC1c2ccccc2Oc2ccccc21)NCc1ccco1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)no1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1nonc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCc1ccc(NC(=O)CNS(=O)(=O)c2c(C)noc2C)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1c(N/C=C2/C=CC=N2)c(=O)n(-c2ccccc2)n1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CN(C)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=S(=O)(NCc1ccncc1)c1ccc(Br)s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(-c2csc3nnc(SCC(=O)Nc4cccc(C)n4)n23)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cn1c(SCc2ccc3c(c2)OCO3)nnc1-c1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCc3cccnc3)cc21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1Cc1cccs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Nc1nc(-c2ccccn2)cs1)C1CC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NNC(=S)Nc1ccccc1)c1ccncc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(O)CCN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCc1ccccn1)C1COc2ccccc2O1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1nc(Nc2ccc3c(c2)OCO3)nc(OC)n1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCCCc1nc2ccccc2n1Cc1nnc2n1-c1ccccc1SC2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCCCC3C)c(=O)c2c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc2nc3c(cc2c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)C1COCCN31,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NCc1cccs1)C1CCCN(c2nc3ccccc3o2)C1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)o1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cn1c(NCc2cccnc2)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(N2CCN(C(=O)CSc3nnc(Cn4nnc5ccccc54)n3C)CC2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1sc2nc(COC(=O)Cc3ccccc3)[nH]c(=O)c2c1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CSc1nnc2ccccn12)NCc1cccs1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCCC(=O)C1C(=O)CC(C)(C)C(c2cc(C)no2)C1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Cn1c(-c2ccco2)nc2ccccc21)N1CCCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc(/N=C(/c2cccs2)N2CCOCC2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC1=CC(=C2N=C(c3ccccc3)OC2=O)C=C(C)O1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+OC(COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CCc1ccccc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(N3CCCCC3)nc2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccoc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CN(Cc1ccccc1)C(=O)CCC(=O)N(C)Cc1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Nc1ccccc1)NC1CCN(Cc2nnnn2C2CCCCC2)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(=O)Nc1nonc1-c1nc2ccccc2n1CC1CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2ccc(N3CCCCC3)nc2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cccc(C(C)C)c1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cc(=O)oc2cc(OCC(=O)OCc3nnc(-c4ccccc4)o3)ccc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C1=O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccc2ccccc2c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCc1nnc(SCc2cn3c(C)cc(C)nc3n2)n1N,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+NS(=O)(=O)c1ccc(NC(=O)COC(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc(C)n1-c1ccc(-n2cnnn2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1cnc2c(OCc3nc4ccccc4[nH]3)cccc2c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1sc2nc(SCc3nc(-c4ccccc4)no3)n(-c3ccccc3)c(=O)c2c1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cn1nnnc1SCC(=O)NC1CCCCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1ccc(-n2c(=O)c3ccccc3n(CC(=O)NC3CCCCC3)c2=O)c(OC)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCc1ccco1)c1cnc2n(c1=O)CCS2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c1C#N,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(C)n(-c2nc3ccccc3nc2N2CCC(C)CC2)n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(NC(=O)c2cc(-c3cccs3)on2)no1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOc1cc(-c2noc(CCC(=O)N3CCOCC3)n2)ccc1OC,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1CNC(=O)/C1=C\NC12CC3CC(CC(C3)C1)C2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(C)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(Cc1ccccc1)Nc1ccccc1N1CCN(c2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(S(=O)(=O)N(Cc2ccc(F)cc2)CC2CCCO2)ccc1-n1cnnn1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(c1ccc(N2CN(C(=O)c3ccco3)c3nc4ccccc4nc32)cc1)N1CCOCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COC(=O)C1CCN(C(=O)COc2cc3sc(C)nc3c3sccc23)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1CCCCC(=O)N(c2ccccc2)c2ccccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(NCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(NC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2cccnc2)cc1OC,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1csc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NCC4CCCO4)cc3)no2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc(Cl)cc1Nc1nc(N2CCCC2)nc(N2CCCC2)n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)ccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Nc1ccccn1)C1CCC(=O)N1C(=O)OCc1ccccc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCCCC1)cn2C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2cc1OC,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1Cc1ccco1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NC1CCCC1)C(c1ccccc1)N(C(=O)c1ccno1)c1cccnc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)c(C)o1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+c1cn2cc(CSC3CCCCC3)nc2s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCOC(=O)N1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C3CCCC3)CC2)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cn1ccnc1SCC(=O)Nc1ccc2c(c1)COC2=O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C1OC(Nc2nccs2)c2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1cccs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1nnc(SCc2ccc(C(=O)c3ccc(Cl)cc3)o2)n1-c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1ccccn1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(C)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCCn1c(NC(=O)c2ccco2)nc2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NCCOc1ccccc1)c1n[nH]c(=O)c2ccccc12,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C1OC(Nc2nc3ccccc3s2)c2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1cccnc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC(C)(C)c1csc(NC(=O)Cn2cnc3ccccc3c2=O)n1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)no1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccnc2)nc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COC1=C/C(=C/Nn2c(SC)nnc(C(C)(C)C)c2=O)C=CC1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1ccc(Cl)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)c2ccccc2C1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3CCCC3)CC2)c(C)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCCCn1cnc2c1c(=O)n(CC(=O)c1cc(C)n(C)c1C)c(=O)n2CC(C)C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCc2ccccc2C1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccc(C2CC(=O)Nc3cc4c(cc32)OCO4)o1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(C)nc(Nc2ccc(N3CCCC3)cc2)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC(OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1ncc(Cl)cc1Cl,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC(C)(C)N1NC2(CCCCC2)NC1=S,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CSc1nsc(SC)c1NC(=O)Nc1ccccn1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(C)c2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1c(C)[n+](=O)c(-c2ccco2)c(C)n1[O-],"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc(-c2nc(CSCC(=O)NCc3cccnc3)c(C)o2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1cccc(C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COC(=O)Nc1nnc(CC(=O)Nc2ccccc2C)s1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N2CCCC2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+C=CCNc1nc(-c2c(C)nc3sccn23)cs1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1=CS/C(=C(/C#N)C(=O)N2CCOCC2)N1c1ccccc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COC(=O)c1ccc2c(=O)nc(CN3c4ccccc4CC3C)[nH]c2c1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=S(=O)(c1cccc2c(S(=O)(=O)N3CCCC3)cccc12)N1CCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nn2cc(-c3ccc(-c4ccccc4)cc3)nc2s1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1nc2cc3nc(C)sc3cc2s1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc2c(c1)OCO2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccccc1-n1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CS(=O)C2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CSc1nnc2n(C3CCCC3)c(=O)c3ccccc3n12)N1CCCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCn1cc(Cl)c(C(=O)Nc2nc3ccccc3n2CCN2CCCCC2)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C(=O)OCC)c1C,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(NCCc1ccccn1)c1ccc(COc2ccccc2)o1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(C(=O)COc2ccccc2-c2ccccc2)cc1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(O)CSC1=NCCN1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1c(=O)c2c(ncn2CCCNC2=CC(C)(C)CC(=O)C2)n(C)c1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C1OCc2cc(NC(=O)C3CCCCC3)ccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1cc2c(cc1NC(=O)CN(C)Cc1nc(=O)c3ccccc3[nH]1)oc1ccccc12,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cc(NC(=O)CSC2=NCCS2)no1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc2c(c1)OCO2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(Cc2nnc3c4cnn(C)c4ncn23)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccc(C(=O)N/C(=C\c2ccccc2F)c2nc(=S)[nH][nH]2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ncccn1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=S(=O)(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc2c(c1)OCCO2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(-n2ccc(=O)[nH]c2=O)nc(-c2ccccc2)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(COc1ccccc1)Nc1nnc(-c2ccccc2)o1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(=O)nc(-n2nc(C)c(Oc3ccccc3O)c2C)[nH]1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CCCc1ccccc1)NC1CCSC1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1c(NC(=O)C(C#N)=C2CCCCC2)c(=O)n(-c2ccccc2)n1C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CN(C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1)C1CCS(=O)(=O)C1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCn1c(C)nc2c1C(=O)c1ccccc1C2=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(OCCN2CCCCCC2)c(C)c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(c1ccco1)N1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1cc(NC(=O)CN2CCC(Cc3ccccc3)CC2)c(C)cc1[N+](=O)[O-],"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(C1CC12CCCC2)N1CCC(CO)(Cc2ccccc2Cl)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cn1nc(-c2ccc(C(=O)Nc3cccnc3)cc2)c2ccccc2c1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccoc2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1nnc(C2CC2)s1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CCCOc1ccccc1)NCCc1nc2ccccc2[nH]1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C1NC(=O)C2(CCc3ccccc32)N1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(COn1nnc2ccc(Cl)cc21)NCc1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)N1CCN(C(=O)c2nn(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc23)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3ccco3)ccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Clc1ccc(-c2onc3c2CCCC3)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(NC(=O)c2cccc3ccccc23)cc(C)c1OCC(=O)N1CCOCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1sc2c(c1C)C(=O)NC(c1cccc(O)c1)N2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+c1ccc(Cc2nnc3sc(-c4ccccn4)nn23)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCCC1C(c2ccc(OC)cc2)C(C#N)(C#N)C2(C#N)CC1(N)NC2=O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NCc1cccs1)C1CCC(=O)N1C1CCCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CN(Cc1ccccc1)C(=O)C1CCC(=O)N1Cc1ccco1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCCN3CCN(c4ccccc4F)CC3)ccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C)c2nc(N3CCCN(C(=O)c4ccco4)CC3)c(C#N)cc2c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(O)C1CCCCC1C(=O)N1CC=C(c2ccccc2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc(C(=O)Nc2nc3ccccc3c(=O)s2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CNC(=O)c1ccco1)OCc1ccc(C(=O)Oc2ccccc2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)CC1CCCO1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+C/N=C1/SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CC(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOc1c(N2CCCCC2)c(=O)c1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C1c2ccccc2C(=O)N1CCCc1nc(-c2cccnc2)no1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C1CC(c2ccco2)=Nc2ccccc2N1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc2nsnc2c1S(=O)(=O)NCc1ccncc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1sc2ncnc(SCC(=O)N3CCCC3)c2c1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+N#Cc1c(-c2ccc3c(c2)OCO3)csc1N,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc2c(c1)[nH]c1c(=O)n(CC3CCCO3)cnc12,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2cccnc2)c1C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+N#Cc1nc(-c2cccc3ccccc23)oc1NCCN1CCOCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(COc1ccc2c(c1)CCC2)N1CCc2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1nc2sc(C(c3cccs3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Oc1c(CN2CCCCC2)cc(COCc2ccccc2)c2cccnc12,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1cc(C(=O)NCCCN2CCN(c3cc(Cl)ccc3C)CC2)n(-c2ccccc2)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1(C)Oc2ccc(C(=O)N3CCc4ccccc43)cc2N(CC(=O)N2CCCC2)C1=O,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccccc1/N=C1\SC(C)CN1C(=O)C1CCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)Cc1csc(-n2sc3ccccc3c2=O)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(COC(=O)c1cnccn1)Nc1ccc2c(c1)OCO2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cccn2c(=O)c(/C=N/Cc3ccco3)c(Nc3ccc(Cl)cc3)nc12,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NCCOC(=O)C1COc2ccccc2O1)C1COc2ccccc2O1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(O)CCC(=O)NC1CCCCCCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(NCCc1ccccc1)C1CCN(c2nc3ccccc3o2)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)NC1CCCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CC(C(=O)O)C1CCCO1)NCCc1ccc2c(c1)OCO2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1sc2ncn(CC(=O)N(CC(=O)NC3CCCC3)Cc3cccs3)c(=O)c2c1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+N#Cc1nn(-c2ccccc2)nc1N1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccc2nc(-c3ccccn3)cc(C(=O)NC3CCN(C)CC3)c2c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CSc1nc(Oc2ccc3ccccc3c2)c2ccccc2n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCCO2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1cccc2ncccc12)c1cccnc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc2nc(NC(=O)Cn3cnc4c(=O)n(C)c(=O)n(C)c43)sc2c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(OCc1ccco1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCSc1nnc(NC(=O)/C=C/c2ccco2)s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CN1C(=O)CS(=O)c2ccc(C(=O)NCCC3=CCCCC3)cc21,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccn1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(=O)c1cccc(NC(=O)C(Sc2ncnc3ccccc23)c2ccccc2)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCOCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(COC(=O)/C=C/c1cccs1)NC(=O)Cc1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+c1coc(-c2nnc(NC3=NCCC3)o2)c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C1C=C(c2ccccc2)CC(c2cccs2)C1n1cnc([N+](=O)[O-])c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCc3ccccc3)ccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NC12CC3CC(CC(C3)C1)C2)N1CC2Cc3cccc(=O)n3C(C2)C1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(c1ccc(Br)o1)N(Cc1ccccc1)Cc1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(CNC(=O)CN2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(SCC(=O)N3CCCC3)nc2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(C)n2nc(SCn3nnc4ccccc4c3=O)nc2n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1=CC(C)(C)N=C(Nc2ccc(C)cc2)S1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCN1CCN(Cc2ccc(NC(=O)CC3Oc4ccc(C)cc4NC3=O)cc2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccn1)c1cccs1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)/C=C/c1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(COc1ncnc2sccc12)Nc1ccc2c(c1)OCCO2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=c1oc2ccccc2cc1-c1cn2cccnc2n1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccn2cc(C(=O)Nc3ccc4c(c3)OCCO4)nc2c1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1noc(C(=O)Nc2sc3c(c2C#N)CCC3)c1Cl,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCc3ccccc32)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+c1cncc(-c2nnc(C3CCCCC3)o2)c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+OCCN(Cc1ccccc1)CC1CCCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1nnnn1Cc1ccccc1)Nc1ccc2c(c1)OCO2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CCCCCNc1nc(=S)[nH]c2ccccc12)N1CCN(c2ccccn2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1NC2(CCCc3ccccc32)C(=O)N1Cc1nnc(-c2ccccc2Br)o1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccnc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=c1oc2ccccc2n1Cn1c(=O)oc2ccccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+N#C/C(C(=O)c1ccco1)=C1\Nc2ccccc2S1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1=O)SC(C)C2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+C/C(NN)=C1\C(=O)N=c2ccc(Br)cc2=C1c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)/C=C1\SCC(=O)N1Cc1nnc(-c2ccccc2Br)o1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+c1csc(Cc2nc3ccccc3[nH]2)c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1ccc(CNC(=O)C2=C/C(=C3/C=CC=CC3=O)NN2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc2c(c1)nc1n2CN(CC2CCCO2)CN1Cc1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1nn(-c2ccccc2)c2c1C(c1cccnc1)N1C=C(S(=O)(=O)N3CCCCC3)C=CC1=N2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ncccn4)CC3)c(=O)c2c1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(O)CCN1C(=O)c2ccc(NC(=O)c3cccs3)cc2C1=O,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCc1cc(N2CCOCC2)cc2c1[nH]c1ccccc12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOc1ccc(-c2cc(CCCC(=O)NCc3cccnc3)no2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Cc1cccs1)N1CCC2(CC1)OCCO2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCOCC2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1S/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1Cc1ccc(F)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+c1nnc(NC2=NCCCCC2)s1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1noc(C)c1COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1cc2ccccc2cc1C(=O)OCC(=O)N1CCOCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc21,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(-c2nnc(SCc3c(C)noc3C)o2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CN1CCN(C(=O)C2CCCCC2C(=O)O)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1nc2ncnn2c(N2CCN(C(=O)Cc3cccs3)CC2)c1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CCC1CCCC1)N1CCN(C(=O)c2cccnc2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccc(CN2C(=O)c3ccccc3C2C(=O)NC2CCCC2)c(OC)c1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=S(=O)(c1ccc(Oc2ccc(Cl)cc2)c(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCN(CC)C1=CC(=O)/C(=C/Nn2nnnc2N)C=C1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC1(C)Cc2ccccc2-c2nnc(-c3cccnc3)n21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+c1cncc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Nc1nonc1N1CCCCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC1(c2cccs2)CC(c2cccs2)=C(C#N)C(=O)N1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cn1c(=O)c(NCCc2ccccc2)c2c3c(cccc31)C(=O)c1ccccc1-2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CNc1ccccc1)NN=C1CCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)N1CCOCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(/C=N/Nc2nonc2N)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1ccco1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)N1CCC(Nc2c(NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+c1ccc(CCNc2c3c(nc4ncnn24)CCC3)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CN1/C(=C\C(=O)c2ccco2)C(C)(C)c2ccccc21,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COC(=O)c1cn(C(=O)c2cccs2)c2ccccc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NCc1cccs1)c1noc2c1CCCC2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+c1csc(-n2nc3ccccc3n2)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccc(Br)cc2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1ccc(Cl)cc1)c1ccsn1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc2nc(NC(=O)CCc3nc(C4=CCN(C)CC4)no3)sc2c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)c1cccs1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCN(CCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C)c1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(COC(=O)COc1ccccc1)NCc1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCCc1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CC1Nc2ccccc2NC1=O)NCc1cccnc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(NC(=O)c2coc3ccccc23)cc1OC,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+c1cc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)ccn1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Oc1c(CN2CCc3ccccc3C2)cc(Cl)c2cccnc12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(c1ccncc1)N1CCN(C(=O)c2cccc3ccccc23)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccc(S(=O)(=O)NCc2ccco2)cc1-c1nnc2c3ccccc3c(C)nn12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(COC(=O)C1(c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1N2CN(C(c3ccccc3)c3ccccc3)CN=C2SC1(CO)CO,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccs2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1ccc(N2CCOCC2)cc1)Nc1cnsn1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CN1CCOc2ccccc21)N1CCC(Cc2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCN1/C(=C(\C#N)C(=O)CCc2ccccc2)Nc2ccccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+c1cnc(Oc2ccc3oc4ccccc4c3c2)nc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(S(=O)(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOC(=O)Nc1ccc2c(CN3C(=O)NC4(CCCC4)C3=O)cc(=O)oc2c1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(NC(=O)c1ccccc1)OCCN1C(=O)c2ccccc2C1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)nc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(CS(=O)(=O)CCC(=O)NCCN2CCCC2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Nc1nnc(SCCN2C(=O)c3ccccc3S2(=O)=O)s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cn1cnnc1SCC(=O)N1CCC(Cc2ccccc2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(O)C1CSC2(CCN(Cc3ccccc3)CC2)N1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cn1c(Cc2ccc3c(c2)OCO3)nnc1SCC(=O)N1CCc2ccccc2C1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC(C)CC1(C)NC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Nc1ccc([N+](=O)[O-])cn1)C(c1ccccc1)c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NC1CS(=O)(=O)CC1NCc1ccccc1)c1ccccc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1cccc(CNS(=O)(=O)c2cn(C)cn2)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CN(CCN1CCOCC1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1)NC1CCCCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC(=O)C1C(c2cn(-c3ccccc3)nc2-c2cccs2)NC(=O)NC1(O)C(F)(F)F,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCN1CCCC1CNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NC1=NC2CCCCC2N1)c1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1noc(C)c1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CSc1nn(CCc2ccncc2)c(=S)s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+c1ccc(CN2c3ccccc3-c3nc4ccccc4n3C2c2ccccn2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCCC(=O)C1C(=O)CC(C)(C)C(c2cc(C)no2)C1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CS(=O)(=O)Cc1ccccc1)Nc1nnc(C2CCCCC2)s1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(NC(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2Cc2ccco2)no1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1c(NC(=O)c2cc(-c3ccco3)on2)c(=O)n(-c2ccccc2)n1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C1CC(c2ccc3c(c2)OCO3)c2cc3c(cc2N1)OCCO3,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(C)CC4)c3c2=O)c1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CCSc1nnc2scc(-c3ccccc3)n12)NCc1ccc2c(c1)OCO2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COCc1n[nH]c(=S)n1-c1cccc2ccccc12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(CC(=O)N2CCN(C(=O)Cc3ccc(OC)cc3)CC2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+C=CCn1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(c1ccccc1)c1ccc(Oc2ncccn2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc2c(c1)OCO2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+C/C(Cl)=C\Cn1c(NCCCn2ccnc2)nc2c1c(=O)n(C)c(=O)n2C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1c2ccccc2C(=O)N1CC(O)Cn1nnc2ccccc21,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnnn1C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC(C)(C)c1cc(NC(=O)C2CCCO2)no1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(S(=O)(=O)N2CCCOC2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(Cc1cccnc1)C2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc2c(CC(=O)OCC(=O)N3CCc4ccccc43)coc2c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NC(=O)c1ccccc1)NC(=O)c1ccccc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(NC(C(=O)N1CCCC1C(=O)O)=C1CCCCC1)c1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=S(=O)(NCC(c1cccnc1)N1CCN(Cc2ccccc2)CC1)c1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+c1ccc(Cc2nnc3sc(-c4ccccn4)nn23)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1ccco1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1CN1CCOCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1cnccn1)C1c2ccccc2Oc2ccccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(c1csc2c1CCCCC2)N1CCN(c2ncccn2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Oc1cccc2c(OC(=O)N3CCOCC3)cccc12)N1CCOCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+N#CC1=C(Nc2ccc(Br)cc2)CCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1ccccc1-n1c(SCc2cc(=O)n3ccccc3n2)nc2[nH]ncc2c1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CN(Cc1c(F)cccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cn1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NCCN1CCOCC1)c1ccccc1Oc1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCO3)o1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCc1nc2ccc(C(=O)NCc3ccco3)cc2nc1CC,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CN1C(=O)C(=O)N(Cc2ccco2)C1=O)NC1CCCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1ccc2c(c1)OCCO2)c1cc(-n2cnnc2)ccc1Cl,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC1=CC(=O)/C(=C2\C=C(C(=O)NCc3ccc4c(c3)OCO4)NN2)C=C1C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+N#CC(C(=O)NCc1ccco1)c1nc2ccccc2nc1N1CCOCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1cc2c(cc1OC)C(c1cccnc1)CC(=O)N2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1cnnc1SCc1ccc(-c2ccc(Br)cc2)o1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCC4)C3=O)c2C)no1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1nccn1CCCN1C(=O)OC2(CCCCC2)C1(C)O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1nc(NC(=O)CSc2nc3cccnc3n2Cc2ccccc2)sc1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1=C(C(=O)NCc2ccccc2)C(c2cccs2)N2NC=NC2=N1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NC1CCCCCCC1)c1ccc2c(c1)OCO2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(COC(=O)CCCc1nc2ccccc2s1)NC(=O)NCc1ccco1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(-c2cc(N)n(-c3ccccc3)n2)c(C)n1C1CCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCC2=CCCCC2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COCCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CS(=O)(=O)N(CC(=O)N1CCCC1)c1ccc(OCc2ccccc2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1cccs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CN(C(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)Nc1nc(-c2ccccc2)cs1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CC1CCCO1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccccc1CNS(=O)(=O)c1c(C)noc1C,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1sc2c(c1C(=O)NC1CC1)CCCCCC2)c1ccco1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccccc1C(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCSCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=S1(=O)N=C(N2CCOCC2)c2ccccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccccc1-c1c(C)nn2c(N3CCN(c4ccccc4OC)CC3)cc(C)nc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NC1=NCCS1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc2ncn(S(=O)(=O)N3CCCCC3)c2cc1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C1c2cccnc2C(=O)N1Cc1cccs1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC(=O)Cn1c(CN2CCCC2)nc2ccccc2c1=O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(C)(CNC(=O)C1CCCC1)CNC(=O)C1CCCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cnc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cn1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+N#CC1=C(N)N(c2ccccc2Sc2ccccc2)C(=O)C1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccs1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+N#C/C(=C\c1ccco1)c1nc2ccccc2s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cn1c(CNc2nc3ccccc3n2CCN2CCCCC2)nc2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)C(=O)NCCc3ccccc3)CC2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)/C(=N\Nc1ccc(OC)cc1)c1csc(Nc2ccccc2)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCCc1nn(C)c2c1C(c1ccncc1)C(C#N)=C(N)O2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(C)(C)c1cc(NC(=O)COC(=O)C2CC2)n(-c2ccccc2)n1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COC(=O)C1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+c1ccc2c(c1)OCC(CNC1=NCCCCC1)O2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(OCCCC(=O)N1CCOCC1)c1ccccc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1c2cccc3cccc(c23)N1CN1CCN(c2ccccn2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)o1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCCc2ccccc2)n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1ccc(CN2C(=O)CCC2C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccc2cc(C(=O)N3CCOCC3)sc(=O)c2c1OC,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(C)nc(NC(=O)c2cc3ccccc3o2)n1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NCc1ccccn1)c1n[nH]c2ccccc12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NC(=O)c1ccccc1)NC(=O)c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1cc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)ccn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COC1=CC(=O)O/C1=C\Nc1ccc(C(F)(F)F)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(Nn1cnnc1)C(Sc1ccccc1)c1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(O)CSc1nnc(-c2ccncc2)n1C1CCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=S(=O)(c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1)N1CCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCc1nnc(NC(=O)c2cccc(C(=O)Nc3nnc(CC)s3)n2)s1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CN(CCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)CCc1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)CC1CCCO1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Nc1nnc(C2CC2)s1)c1ccc(S(=O)(=O)c2ccccc2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1occc1C(=O)Nc1cccc(Cn2cccn2)c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCOCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1cccc(NC(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCN(C)CC4)c3c2=O)c1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1OC,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccsc1C(=O)OC1CCOC1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOc1ccc(Nc2oc(-c3ccco3)nc2C#N)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1nc2c(sc3ccccc32)c(=O)n1Cc1ccco1)NCC1CCCO1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+N#CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCCNC(=O)Cn1cnc2sc(C(=O)N3CCCC(C(=O)OCC)C3)c(C)c2c1=O,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCc2ccccc2C1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(c1ccccc1)c1nc[nH]c1C(=O)Nc1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+c1ccc(OCCOc2nc3ccccc3nc2N2CCOCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1ccc(CCNC(=O)c2cnn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccco2)cc1OC,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(O)CC1S/C(=N/N/C=C2\C=CC=CC2=O)N(c2ccc(O)cc2)C1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)cc1OC,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+C=CCSc1nc2ccccc2n1Cc1nnc(-c2cccs2)o1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ncccc12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(-c2nnc(SCC(=O)c3ccc(C)o3)o2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCC(C)(NC(=O)c1ccc(=O)[nH]c1)C(=O)NC1CCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC1=C(C#N)C(c2ccc3ncccc3c2)C(C#N)=C(C)N1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CC(Sc1ccccc1)c1cccs1)c1ccco1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C1CCCCC(=O)N(c2ccccc2)c2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(Cc2ccc3c(c2)OCO3)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(C)CCN1C(=O)CCC1(C)C(=O)NC1CCCCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Nc1ccc2snnc2c1)N1CCOCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccco1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc(CN2C(=O)CCC2C(=O)NCCCN2CCOCC2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NCc1ccccc1)c1nc2ccccc2s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCN(CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)no1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1ccc(NC(=O)CSC2=NC(=O)CC(C)=N2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccnc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCOc1ccccc1OCCCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1CC1CCCO1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCc2ccccc2C1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1ccc(C(C(C(=O)c2ccco2)N2CCOCC2)N2CCOCC2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CN1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2)c1cccnc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC(=O)Nc1ccc(C2(O)COc3ccccc3O2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C1CN(C(=O)c2ccccn2)c2ccccc2N1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1nnc(SCCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc(C)n1NC1=NC(=O)CS1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+N#C/C(=C1/CCCCCN1)c1nc2ccccc2s1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=c1c(-c2cccc3ccccc23)[n+]([O-])c2ccccc2n1O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1sc2nc(SCc3nc(-c4cccs4)no3)n(-c3ccccc3)c(=O)c2c1C,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(C)n2nc(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)nc2n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NCCc1ccccc1)C1CCN(c2nc3ccccc3o2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1cc(C(=O)Sc2ccc(C)cc2)cc(OC)c1OC,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1cccc(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)NC2CCCCC2)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Cc1ccccc1)CC1(O)C(=O)Nc2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+c1ccc(Oc2cccc(OCCn3cncn3)c2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)N1CCC(NC(=O)C2CCCN2C(=O)OCc2ccccc2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NCc1ccc2c(c1)OCO2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C1/C(=C/N(C(=O)c2ccco2)c2ccc(Cl)cc2)Sc2ccccc21,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CSCC(=O)NC1CC1)Nc1ccc2ccccc2c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1CCC(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)N1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(NCc1ccco1)C12CC3CC(CC(C3)C1)C2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+c1ccc(COc2ccc(OCCn3cncn3)cc2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NCc1ccncc1)c1nnc(Cc2c(F)cccc2Cl)o1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CCN1CCN(CCC(=O)c2ccccc2)CC1)c1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CSCCC(NC(=O)c1ccccc1)C(=O)NC1CCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CN(C)S(=O)(=O)c1cccc(C(=O)C2=C3SC=C(c4ccccc4)N3CC2)c1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1occc1C(=O)N1CCC2(CC1)OCCO2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCc1c(C(=O)Nc2ncn(Cc3cccc(C)c3)n2)csc1C,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccccc1/N=C(\NOCc1ccccc1)c1nonc1N,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOc1ccc(-n2cc(C(=O)N3CCCCCC3)c3cc(OC)c(OC)cc3c2=O)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2nc(-c3ccccc3)no2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C1Nc2ccccc2/C1=C/Nc1ccc2c(c1)OCO2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(-c3ccccc3)cn12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+c1ccc(Cc2nnc3sc(-c4cccnc4)nn23)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(C)C(c1nnnn1Cc1cccs1)N1CCN(C2CCCC2)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CSCCC1NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)sc2c1CCC2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCCN1C(=O)/C(=C\C=C2/Sc3ccccc3N2CCO)SC1=S,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+c1ccc2c(c1)CCCN2Cc1nnnn1CC1CCCO1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+c1cncc(Nc2nc(-c3ccncc3)cs2)c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)N4CCN(C)CC4)CC3)cs2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC(C)(C)c1ccc(CNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCc1cccs1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(c1noc2c1CCCC2)N1CCN(Cc2ccccc2)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccccc1-c1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(COC(=O)Cn1cnc2ccccc21)NCCC1=CCCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CS(=O)(=O)N(Cc1nnc(-c2cccs2)o1)c1ccc(Cl)cc1F,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+c1ccc(C2NCCn3cccc32)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCc1ccc(-n2c(SCC(=O)Nc3cc(C)[nH]n3)nc3[nH]ncc3c2=O)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCCC3)cc2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+N#Cc1ccccc1OCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCN3CCCCC3C)C2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)C1CCCN(C(=O)Cn2nc(Cc3cccnc3)c3ccccc3c2=O)C1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cn1c(=O)c2c(nc(Br)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC3COc4ccccc4O3)cc2)n1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1coc(NC(=O)CSc2nc(-c3ccncc3)cc(C(F)(F)F)c2C#N)n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1nc2ccccn2c1C(=O)NCCCN1CCOCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+C/C(=C\C(=O)Nc1nccs1)c1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1nc2ccccc2s1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1cc2c(cc1OC)C(C(=O)N1CCN(c3ccccn3)CC1)C(c1cccs1)N(C)C2=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(c2ccccn2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1cc2c(cc1OC)C(C(=O)N1CCOCC1)C(c1cccs1)N(C)C2=O,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COC(=O)c1cn(NC(=O)c2ccc3c(c2)OCO3)c(=O)c2ccccc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC1CCCN(CCCNC(=O)CCn2nc(-c3ccccc3)ccc2=O)C1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOc1ccc2[nH]c(=O)c(CN(C(=O)N3CCOCC3)C3CC3)cc2c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccccn2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cc(OC(=O)c2ccco2)c2c3c(c(=O)oc2c1)CCC3,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CN(C)c1nc(N)nc(-c2ccco2)n1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NCC12CC3CC(C1)CC(CNC(=O)N1CCCC1)(C3)C2)N1CCCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cn1c(/C=C/N2CCOCC2)c(C(=O)c2ccc(Br)cc2)c(=O)n(C)c1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NCc1cccs1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CSc1n[nH]c(-c2ccncc2)n1)Nc1ccccn1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NCCCC(=O)N1CCOCC1)c1cccnc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CSc1nc2cc(Cl)ccc2o1)c1cccs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1c(Nc2ncnc3nc[nH]c23)c(=O)n(-c2ccccc2)n1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)N/N=C/c1ccco1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1cnccn1)C1c2ccccc2Oc2ccccc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2ccco2)c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NCc1ccccn1)c1n[nH]c2ccccc12,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)CCC3)c1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1nc(SCC(=O)Nn2c(-c3ccccc3)nc3ccccc3c2=O)n[nH]1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(=O)c1cccc2c1N/C(=C1/Nc3ccccc3C1=O)C2=O,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCc1c(C)sc(NC(=O)c2cnn3cccnc23)c1C#N,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCc3ccccc3C1)O2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C1CN(C(=O)CCN2CCOCC2)C(c2ccccc2)c2cc(Br)ccc2N1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(=O)oc(C)c1C(=O)N1CCc2c([nH]c3ccccc23)C1C(C)C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CSc1nc2ccccc2c(=O)n1CCC(=O)N1CCCCC1)NCc1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CC12CCC(CC1)C2)NCc1ccc2c(c1)OCO2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CCn1c(=O)sc2ccccc21)Nc1cccnc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2scc(C3CC3)c2c1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+[O-][n+]1onc2c1CCc1nnc(-c3ccccc3)cc1-2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1nnnc1SCC(=O)Nc1ccccc1N1CCCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1cc(OC)nc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)n1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(COc1ncnc2sccc12)Nc1ccc2c(c1)OCCO2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CSc1nnc(-c2cccs2)n1CC1CCCO1)c1cc2ccccc2o1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCCC1)O2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1ccccn1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NCc1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCn1cc(C(=O)NC2CC3CCC2C3)c(=O)c2ccc(C)nc21,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(C1=COCCO1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCN(CC)c1ccc(-c2nn3c(-c4n[nH]c5c4CCC5)nnc3s2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC#CCCC(=O)N1C=Cc2ccccc2C1C#N,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC1=C(C(=O)Nc2ccccc2C)C2(CCCC2)C(C(N)=O)C(=O)N1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(=O)NCc1ccco1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1/c(=N/C(=O)c2cnccn2)sc2ccccc21,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC(=O)c1c(C)[nH]c(C(=O)NCc2cccs2)c1C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2N)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccc(CCNC(=O)CSc2nc(N)c3c(C)c(C)oc3n2)cc1OC,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCCS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N(C)C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1cccc(Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+c1cncc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(C)N(c1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+S=C(Nc1ccccc1)Nc1ccccc1NC(=S)Nc1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCNc1nc(NCC)nc(N(n2cnnc2)S(=O)(=O)c2ccc(C)cc2)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCc1ccccn1)C1CC(=O)N(C2CCCC2)C1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CCN1CCOCC1)NCC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(NC(=O)NCCCc2ccccc2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cn1c(=O)c2[nH]c(NCC3CCCO3)nc2n(-c2ccccc2)c1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+N#CNC1=NCN(Cc2ccccc2)CN1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4n(c3=O)CCS4)cc2)c1C,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C1CN(C(=O)CN2CCOCC2)C(c2ccccc2)c2cc(Br)ccc2N1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+N#Cc1nc(-c2cccc3ccccc23)oc1NCCN1CCOCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1nonc1NCn1nc(C)cc1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC1Cc2ccccc2N1C(=O)CCn1c(=O)sc2ccccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(C2C(=O)CC(=O)CC2c2ccccc2)on1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(C)Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c3ccccc3n(C)c2c1=O,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCc1nnc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)s1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NS(=O)(=O)c3ccc(Cl)s3)c12,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1nc(-c2ccncc2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cn1nnc2cc(C(=O)NCCC3=CCCCC3)ccc21,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCCCn1c2c(c(=O)n(C)c1=O)C(c1ccc(OC)cc1)N1CCCCCC1=N2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(=O)nc(SCC(=O)N2CCCCCC2)[nH]1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(c1ccc2c(c1)OCO2)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1cc2ccccc2cc1C(=O)Nc1cccnc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(/C=C/c1ccccc1)=N\NC(=O)Cn1nc(C)cc1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(C(=O)Nc2ccc(-c3ccc(C)o3)cc2)cc1S(=O)(=O)N1CCOCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1nn(CC(=O)NCc2cccnc2)c(=O)c2ccccc12,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOc1ccccc1CN1C(=O)NC(C)(c2ccccc2)C1=O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Oc1ccccc1C(=S)N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)N1CCC(NC(=O)CCC(=O)c2ccccc2)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+c1ccc(CCc2ccccc2-c2nc(-c3ccccn3)no2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCc3ccccc3)ccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NCC1COc2ccccc2O1)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=c1cc(N2CCCC2)[nH]c(=O)n1-c1ccc(Cl)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1cccs1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCOC(=O)c1c(-c2ccncc2)csc1N,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCc1nc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)no1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(O)C1CCCCC1C(=O)NCCc1ccncc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCc1c(C)nc2ncnn2c1N1CCCC(C(=O)NCc2ccco2)C1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1ccco1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(/C=C/C=N/NC(=O)COc2ccc(OC)cc2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2csnn2)C2CCCC2)o1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1c(NC(=O)CN2C(=O)c3cccc4cccc2c34)c(=O)n(-c2ccccc2)n1C,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(OC)c(Cc2nnc(CCC(=O)NC3C4CC5CC(C4)CC3C5)o2)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+OC(c1ccc2c(c1)OCO2)c1nccc2ccccc12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOC(=O)C1CCCN(C(=O)COC(=O)C2=COCCO2)C1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CN(C)c1nc(NCc2ccccc2)nc(SCC(=O)Nc2ccccc2)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=O)C3CCCO3)cc2c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCn1c(=O)cc(NC2=NCC(C)CN2c2cccc(Cl)c2)n(C)c1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccccc2F)C1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1OC,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CN1CCN(C(=O)N2CCCCC2)CC1)Nc1ccc(F)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCn1c(SCC(=O)NNC2=c3ccccc3=NC2=O)nnc1-c1ccc(C(C)(C)C)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NC3CCCCC3)c21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)cc2)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1ccncc1)c1c(O)n(Cc2ccccc2)c2ccccc2c1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CN(C)C(CNC(=O)CSc1nnc(-c2ccco2)o1)c1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc2ccccc2c1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1nc2c(s1)CCCC2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1nc2ccccc2c2oc(C(=O)NCCN3CCN(C)CC3)cc12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)C1=C(N)N(c2ccc(N3CCCCC3)cc2)C(=O)C1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1ccco1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+c1ccc2c(c1)[nH]c1c(N3CCCC3)ncnc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(O)CCc1nn2c3ccccc3nc2n(-c2ccccc2)c1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1nn(Cc2ccc(C(=O)Nc3nccs3)cc2)c(C)c1Cl,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccc(S(=O)(=O)N(C)CCCC(=O)NCc2ccc3c(c2)OCO3)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCN(Cc4ccccc4)CC3)sc2c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+c1ccc2c(c1)OCC(c1csc3ncnc(N4CCOCC4)c13)O2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(NC1CCCC1)C(c1cccs1)N(Cc1ccco1)C(=O)c1csnn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCC1)cn2C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COC(=O)c1cc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CCC(=O)c1cccs1)NC(c1ccccc1)c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)N1CCN(C(=O)C2CC(=O)N(c3ccc(OC)cc3)C2c2ccc(OC)cc2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC(=O)Nc1ccc(Nc2c([N+](=O)[O-])c(=O)n(-c3ccccc3)c3ccccc23)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)N1CCN(C(=O)c2ccco2)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CC1CCCC1)OCn1nnc2ccccc2c1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCN1C(=O)/C(=C\NCCN2CCOCC2)SC1=S,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC1=C(C(=O)Nc2ccccc2)SCCO1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1nc2sc(C(c3ccco3)N3CCC(C)CC3)c(O)n2n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C1c2ccccc2C(=O)N1CCCCCc1nc(-c2ccccc2)no1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(c2ccccn2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Nc1ccccc1)OC1C2CCC1C(N1CCCCC1)CC2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NCc1ccncc1)c1nnc(Cc2c(F)cccc2Cl)o1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCc1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+c1ccc2c(c1)OCC(c1csc3ncnc(N4CCOCC4)c13)O2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(Cc3ccccc3)c2CO1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)c1C,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCOC(=O)c1c(-c2ccncc2)csc1N,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1noc(C)c1C(=O)Nc1ccccn1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCc1ccc2c(c1)OCO2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COCCNc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(c1ccc(F)cc1)C1CCN(C(=O)NCc2ccccc2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C1CCSc2cccc3cccc(c23)N1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccco3)c21,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOc1ccc(NC(=O)CC2SC(N/N=C3\CCCc4ccccc43)=NC2=O)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1ccc2c(c1)OCO2)c1ccc(CN2CCOCC2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)N2CCCC2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1cc(NS(=O)(=O)N2CCCC2)cc(OC)c1OC,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CSc1nnnn1C1CCCCC1)NCc1ccc2c(c1)OCO2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CSc1ncn[nH]1)N(C1CCCCC1)C1CCCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1(C)CC(=O)C=C(NCCCNC2CCCCC2)C1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccco1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC1(C)CC(=O)C=C(NCc2cccnc2)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(C(O)c2cccnc2)o1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+c1ccc2[nH]c(NCCN3CCOCC3)nc2c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ocnc1C(=O)Nc1ccc(Cl)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cc(NC(=O)CC23CC4CC(C2)CC(CC(=O)Nc2cc(C)on2)(C4)C3)no1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+c1coc(-c2nnc(-c3cccs3)o2)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCn1c(=O)cc(OCC(=O)Nc2cccnc2)c2ccccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C1CCC(=O)N1c1cccc(-c2nc3ccccc3o2)c1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cn1nnnc1SCC(=O)c1cccs1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Nc1nc(SCC(=O)NCCC(c2ccccc2)c2ccccc2)n[nH]1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1OC,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1noc(C)c1COC(=O)c1ccccc1Sc1ccccc1C#N,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC1(C)OC(=O)C(=C2CCCN2)C(=O)O1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CC(SCc1ccco1)c1ccc(O)cc1)c1cccs1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CSc1nnc(-c2cccs2)o1)c1cccs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COC(=O)C1=C(CN2CCN(C)CC2)NC(=O)NC1c1cc(C)ccc1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+N#Cc1c(N)sc2c1CCN(C(=O)OCc1ccccc1)C2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1cc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)cc(OC)c1OC,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCc1ccco1)c1nc2ccccc2s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1ccc(OC(=O)c2cccs2)cc1)c1ccco1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cn1c(-c2ccco2)nc2c3ccccc3ccc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NCCc1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCSc1nnc(NC(=O)C2CC=CCC2C(=O)O)s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+c1ccc(CCn2nnnc2CN2CCC(n3nnc4ccccc43)CC2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C1C2C3C=CC(CO)(O3)C2C(=O)N1c1ccccc1-c1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1ccc2c(c1)ncn2C1CCCCC1)c1ccco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc(NCc2nnc(SCC(=O)NCCc3ccccc3)n2C)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(NCc1ccco1)c1cc(C(=O)C2CC2)c[nH]1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CC(=O)NCc1cccnc1)NCc1cccnc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1cc(C)nc(Oc2ccc(OCc3ccccc3)nn2)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OC1CCCCC1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC1(C)CC(=O)C2=C(C1)N=C1N=CNN1C2c1ccccn1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CSc1nc(C)c(Oc2ccccc2)c(=O)n1C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+OC1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CCC1CCCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CS(=O)(=O)Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc2ccccc2c1/C=N/n1c(C)cc(C)c(C(N)=O)c1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1cc(C(=O)OCC(=O)NCc2ccccc2)cc(NC(=O)c2ccco2)c1OC,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN1CCCC1)cn2C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC(NC(=O)COC(=O)CCNC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1nc(C)n(CC(O)COc2ccc3c(c2)CCC3)n1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCCCC4)cnc32)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NCc1cccs1)C1CCN(c2nccs2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccncc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1cccc(-c2nnc(N(C)C(=O)c3ccno3)s2)c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CCS(=O)(=O)c1cccc2nonc12)NC1CCCCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc2nc(C3CCN(CC(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c2c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cn1c(CNc2nc3ccccc3n2CCN2CCCCC2)nc2ccccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(NC(=O)CSc2nnnn2Cc2ccccc2)no1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CN1CCN(C2=CC3=CC(=C(C#N)C#N)CCC3CC2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2n1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+c1csc(-c2nnc(-c3ccc(N4CCOCC4)cc3)o2)c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccc(NC(=O)c2ccco2)c(NC(=O)Cc2cccs2)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Nn1c(SCc2ccc3c(c2)OCO3)nc2c(cnn2-c2ccccc2)c1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+N#CCCN1CCN(Cn2c3ccccc3c3ccccc32)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCOC(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCC(=O)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+C=CCn1c(-c2ccc(OC)c(OC)c2)cs/c1=N\c1ccccn1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(COn1nnc2ccccc21)NCC1CCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC(=O)N(NC(=O)c1ccccc1Cl)C1CC(=O)N(c2ccc(C)cc2)C1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(N2CN=c3s/c(=C\c4cccnc4)c(=O)n3C2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CN1CCOCC1)Nc1ccc(C2CCCCC2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+NC(=O)C1CCN(C(=S)c2cccs2)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Cn1cnc2ccccc2c1=O)NCc1cccs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccco1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NC(C(=O)N/N=C/c1cccc2ccccc12)c1n[nH]c(=O)c2ccccc12)c1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=S(=O)(c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1)N1CCCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccco3)cc2c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=c1ccnc(Sc2ncccc2[N+](=O)[O-])[nH]1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)C1CCCO1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Cn1cccc1C(=O)c1ccccc1)NCCN1CCCCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CN(C)c1nc(Oc2ccc(=O)[nH]n2)nc(N2CCCCC2)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CCCN1C(=O)c2ccccc2C1=O)OC1CSCC1NC(=O)c1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=N/C=C1/C=CC(C(=O)NCCCNCc2ccccc2)=CN1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)C3)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(C(CNC(=O)c2cc(C)oc2C)N2CCOCC2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+N#Cc1ccccc1OCC(=O)Nc1c(C(=O)C2CC2)oc2ccccc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1n[nH]c(N2CCN(Cc3ccccc3)CC2)nc1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)Nc1nccs1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(=O)c1c(C)nc(C)nc1NC(=O)Cc1ccccc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1(C)CCCC2=C1CC1C(=O)N(O)C(=O)C1C2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc(/C([O-])=C(/C(=S)NCc2ccccc2)[n+]2ccccc2)cc1[N+](=O)[O-],"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CS(=O)(=O)N(CC(=O)N1CCCCC1)c1sc2c(c1C#N)CCCC2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(O)C1C2CCC(O2)C1C(=O)NCCC1=CCCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)cc2)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(C(=O)N2c3cc4c(cc3C(C)=CC2(C)C)OCO4)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1ccc2c(CSc3nncs3)cc(=O)oc2c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc2nc(SCCN3CCCC3)[nH]c2cc1C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CSC1=NN/C(=C2\C=CC=CC2=O)O1)Oc1ccc(OCc2ccccc2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(Cn2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)n2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=c1cc(-c2ccccc2)[nH]c2[nH]n(-c3ccccc3)c(=O)c12,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(c1ccc(-n2cnnn2)cc1)N1CCOCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccco1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2Cl)c1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCCCn1c(SCC(=O)NCc2ccco2)nc2ccc(N3CCOCC3)cc2c1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+c1ccc(COc2cccc(CNn3cnnc3)c2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)C1CCS(=O)(=O)C1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cn1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Cc1cccc2ccccc12)Nc1ccc2oc(-c3ccccc3)nc2c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Nn1c(=S)[nH]c2ccccc2c1=O)c1ccncc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)c1[nH]c(CSc2nnc(-c3ccncc3)n2CCOC)c(C(=O)OCC)c1C,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CCSc1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(-n2c(C)cc(C(=O)Cn3c(NCCO)nc4ccccc43)c2C)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)N2CCCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CN1C(=O)c2cccc(NC(=O)Cc3ccccc3)c2C1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(c1sc2ccccc2c1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCCNC(=O)N1C2CCC1CC(O)(c1cccnc1)C2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1[nH]c(C)c(C(=O)O)c1CNC1CCCCC1C,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Cn1cc2c(n1)CCCCC2)N1CCc2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1OC,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC1(C)CCCC2=C1CC1C(=O)N(O)C(=O)C1C2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CN(C)c1nc(N)nc(CSc2nc3cc(Cl)ccc3o2)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(c1ccccc1)c1cccn1CC(=O)N1CCc2ccccc2C1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CSc1nsc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCC1=CCCCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=c1[nH]c(SCc2n[nH]c(=S)n2-c2ccccc2)nc2sc3c(c12)CCC3,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C1CCC(=O)N1OCCCOc1ccc2c(c1)CCC2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)oc2ccccc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CSc1nc(O)c(C2CCCCC2)c(=O)[nH]1)NCC1CCCO1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(=O)oc2c1ccc1oc(/C(=N/O)c3ccccc3)c(C)c12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC(=O)c1coc2ccc(OCCN3CCCCC3)cc12,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(COC(=O)CNC(=O)c1ccc(Br)o1)Nc1ccc2c(c1)OCCO2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC(OC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+c1cnc2c(OCc3nc4ccccc4[nH]3)cccc2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCN4CCCC4C3)n2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C1c2ccccc2C(=O)C1Cc1cccc2ccccc12,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2ccco2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cccnc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2cc1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cc(NC(=O)CN2CCC(O)(c3cccc(F)c3)CC2)no1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CN(Cc1ccc(OCC(O)CN2CCCCC2)cc1)Cc1ccnc2ccccc12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1CCCC(C(=O)O)N1C(=O)CCSSCCC(=O)N1C(C)CCCC1C(=O)O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)OC1CCCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Cn1c(=O)sc2ccccc21)NCCOc1ccccc1F,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCOc1ccccc1N1CSC2=C(C#N)C(c3c(OC)ccc4ccccc34)CC(=O)N2C1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CCS(=O)(=O)c1cccc2nonc12)NC1CCCCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+c1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CSc1nnc(Cc2ccccc2)o1)N1CCCc2ccccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Nc1cc(=O)c2ccccc2o1)N1CCCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NCc1ccco1)c1cccnc1-c1nc2ccccc2s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(O)c1oc2ccccc2c1CN1CCN(c2ccccc2)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3cccc(C)c3)oc2C)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+N#Cc1c(NC(=O)CSc2ncc(-c3ccccc3)n2CC2CCCO2)sc2c1CCCC2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COCc1cc(C)nc2sc(C(=O)N3CCCC3)c(N)c12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccco2)n1)NC1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(NCCCN1CCCC1=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccnc(NC(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCOC(=O)/C(C#N)=C1/CCCCCN1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCc1nn2c(=O)cc(N3CCN(c4cc(C)nc5ccccc45)CC3)nc2s1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(NC(=O)CC23CC4CC(C2)CC(CC(=O)Nc2cc(C)on2)(C4)C3)no1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCC1Sc2ccccc2N(CC(=O)NCc2ccccc2OC)C1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=S(=O)(c1cccs1)n1nnc2ccccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cn1c(C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc2c(=O)n(C)c3ccccc3c21,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(C)c(NC(=O)c2cc3c(nc4sccn43)s2)c(C)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(Nc1ccc(-c2nnco2)cc1)c1ccccc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(NCc1ccco1)c1cc(-c2ccccc2)c(N2CCOCC2)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1nc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)c2ccccc2c1=O,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CC(=O)NCCc2ccccc2)n(C)c1=O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N(Cc1ccccc1)c1ccccn1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(Cc1ccccc1)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C1CCCCCN1Cc1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cc(C)n2nc(S(=O)(=O)NC3CCCCC3)nc2n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCCCCn1c(Sc2ncccn2)nc2c1c(=O)[nH]c(=O)n2C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCCCc1ccc(-c2nc(NC(=O)C3C4CCC(O4)C3C(=O)O)sc2C)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1ccccc1)c1ccc(NCc2ccco2)c(S(=O)(=O)N2CCOCC2)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCc1nc2ccc(C(=O)NCc3ccco3)cc2nc1CC,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(C)n2c(SCc3cccs3)nnc2n1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cn1c(=O)c2c(nc(SCC(=O)NC3CCCCC3)n2C)n(C)c1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+c1nc(N2CCC3(CC2)OCCO3)c2[nH]cnc2n1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NCc1ccccc1)NC1(C(=O)N2CCN(c3ccccc3)CC2)CCCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CN1CCCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Nn1cnnc1)C(c1ccccc1)c1ccccc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1cc(NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)o2)no1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccco1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CN(C(=O)c1ccno1)c1nnc(-c2ccccn2)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1cccnc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=S(=O)(c1cccs1)n1cnc2ccccc21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=c1oc(-c2cccnc2)nc2ccccc12,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccc2c(c1Br)=C(NN1C(=O)c3ccccc3C1=O)C(=O)N=2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+c1ccc(CC2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)N1CCC(Nc2ccc3nnc(-c4ccccc4)n3n2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CSc1nsc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(c1ccc(Cl)cc1)N1CCCOC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(-c2noc(C3CCCN(C(=O)CCc4ccccc4)C3)n2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccncc2)c(=O)n1CCCN1CCOCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCC1CCCO1)c1nn2cccnc2c1Cl,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCOCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1(C)CC(=O)c2cnc(NC(=O)CSc3nc4ccccc4o3)nc2C1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCNc1nc(-c2cc3ccccc3o2)cs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+c1c2c(cc3sc(N4CCOCC4)nc13)OCCO2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCn1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)c2ccc(C)nc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccccc1-n1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CS(=O)C2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Clc1ccccc1Nc1ncnc(-n2cccc2)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nc(NC(=O)COc2ccccc2)sc1C(=O)Nc1cccc(Cl)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+N#Cc1c(NC(=O)CSc2ncc(-c3ccccc3)n2CC2CCCO2)sc2c1CCCC2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NC(=O)NCc1ccco1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCc2ccccc2C1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCC1CCCCC1)c1ccco1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CN(C)c1nc(N)nc(-c2nc3ccccc3s2)n1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC1CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)COc1ccccc1)C2c1ccco1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)c1c(C2CC2)csc1NC(=O)CSCc1c(C)noc1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1c2ccccc2NC(c2ccncc2)N1c1ccccn1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(OCC(=O)N1CCCC1)c1ccccc1OCc1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1-c1ccncc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COC1(c2cc(-c3ccccc3)nc(N)n2)CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCCC1CC(C)(C(=O)Cn2[nH]c(=O)ccc2=O)OC1=O,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOc1ccccc1N(CC)C(=O)Cn1ncc2c(=O)oc3ccccc3c21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)OCO3)c1C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CSc1nc2ccccc2o1)N1CCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C2C(=O)CC(=O)CC2c2ccccc2)on1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(C)cc1C(=O)C1CC(C(=O)O)C(C)(C)C1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1nnc(N(C(=O)c2cnccn2)c2ccccc2)s1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCCc1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Nc1nnc(CC(=O)NCc2ccccc2)s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(c1nnc(SCC(=O)NC(=O)NCc2ccco2)n1-c1ccc(Cl)cc1)N(C)C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1nnc2n1NC(=C1C=CC(=O)C=C1)c1ccccc1-2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1cc(C2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=c1nc(-c2ccncc2)[nH]c2ccccc12,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccccc1N(CC(O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COC(=O)c1ccc(Cc2ccc(C(=O)OC)o2)o1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCn1nnc2ccccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1occc1-c1nnc(SCC(=O)NCC2CCCO2)n1C,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+OC(c1ccc2c(c1)OCO2)c1nccc2ccccc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N2CCCCCC2)s1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc(C2CCCN2C(=O)c2cccs2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+OCC1(CCOc2ccccc2)CCN(C2Cc3ccccc3C2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NC(C(=O)N1CCCC1C(=O)O)=C1CCCCC1)c1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COC(=O)c1sccc1NC(=O)c1cc2c(s1)CCCC2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc2[nH]c(NCCN3CCOCC3)nc2c1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1=NCCS1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(-c2ccccc2)nc(N2CCN(c3ccccn3)CC2)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1cc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)c(C)o1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)COc2ccccc2C)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Nc1nc(-c2c[nH]c3ccccc23)cs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1cc(CCC(=O)OCn2nnc3ccccc3c2=O)cc(OC)c1OC,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccsc1C(C(=O)NC1CCCCC1)N(C(=O)c1csnn1)C1CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(C2CCCC2)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(OC)c(NC(=O)CC(NCCC2=CCCCC2)C(=O)O)c1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1=C2C(=NC3=C(C(=O)CCC3)C2c2ccccn2)N(c2ccccn2)N1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1ccc(NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc2ccc(C)c(C)c2)cc1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=S(NCc1ccco1)C12CC3CC(CC(C3)C1)C2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+C/C(=N\NC(=O)Cc1cccc2ccccc12)c1ccncc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCc1ccco1)c1nc(-c2ccccc2)n(-c2ccccc2)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(-c2ccc(-c3nnc(Cc4ccc(OC)c(OC)c4)o3)cc2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C1CC(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)C2(CCCCC2)O1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC(=O)N1C(=O)C(=C2C=C(C)OC(C)=C2)c2ccccc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Oc1ccc(-c2nnco2)cc1)N(c1ccccc1)c1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COCCn1c(=O)[nH]c2cc(C(=O)NC3CCCCCC3)ccc2c1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(-c2nc3ccccc3o2)c2ccccc2n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(C)N(c1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COCCN1C(=O)c2ccc(C(=O)NCc3cccnc3)cc2C1=O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccn2)CC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1nc2c(C)cccc2cc1-c1noc(-c2ccco2)n1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1noc(C)c1S(=O)(=O)NCCCN1CCN(Cc2ccccc2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1c(=O)c2cnc(N3CCOCC3)nc2n(C)c1=O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc2nc3c(cc(C#N)c(=N)n3CCCN3CCOCC3)c(=O)n2c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC12C=CC3(CN(Cc4ccccc4)C(=O)C3C1C(=O)NC1CC1)O2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCc1nnc(NC(=O)CN2CCC(O)(c3ccccc3OC)CC2)s1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(/C=N/NC(=O)c2nn(C)cc2Cl)c(C)n1-c1cccc(Br)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(C(=O)/C=C2/c3ccccc3CC(C)(C)N2C)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)CCn1nnc2ccccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C1Cc2ccccc2C(=O)N1CCc1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1c2ccccc2C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)N1Cc1ccco1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(C)c2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CN(CC(=O)NCCN1CCCCCC1)S(=O)(=O)c1cccc2nsnc12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC(=C1C(=O)c2ccccc2C1=O)N1CCC(C(N)=O)(N2CCCCC2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(/N=C2/C(=O)N3c4c(cccc42)C(C)=CC3(C)C)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(S(=O)(=O)NNC(=O)c2cc3c4ccccc4n(C)c3s2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccnc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1c(Nc2ncnc3nc[nH]c23)c(=O)n(-c2ccccc2)n1C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1=NN2C(=N)/C(=C\c3ccc(SCc4ccccc4)o3)C(=O)N=C2S1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccccc1OCCC(=O)OCCN1C(=O)c2ccccc2C1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cc2ncn(S(=O)(=O)N3CCCCC3)c2cc1C,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1coc2c(O)cc3c(c12)OC1(N2CCCCC2)C(=O)NCCCC31,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=S(=O)(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc2c(c1)OCCO2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccccc1NC(=O)N(Cc1ccccc1)c1ccccn1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Nc1ccc2nc(-c3cccnc3)[nH]c2c1)c1ccco1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1c2ccccc2CCc2ccccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1cccc(C)c1C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(C(C#N)c2ccccc2)n2ncnc2n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cn1c2c(c(=O)n(C)c1=O)C1c3c(ccc4ccccc34)OCC1CO2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCc1nnc2n1CCCCC2)c1ccc(Cl)cc1Cl,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc2ccccc2n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CN1CCC2(CC1)NC(=O)C1=C(CN(C)CC1)N2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C1c2ccccc2S(=O)(=O)N1Cc1nnc(-c2ccccc2Br)o1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CN1C(=O)c2cccc(NCCCN3C(=O)c4ccccc4C3=O)c2C1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cccc(C)c1Nc1nnc(SCC(=O)C(C#N)=C2Nc3ccccc3N2)s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+N#Cc1c(SCC(=O)OCc2ccccc2)nsc1SCC(=O)OCc1ccccc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOc1ccc(Nc2oc(Cc3ccccc3)nc2C#N)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)NC1CCCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1-c1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cccc(CN2CCN(CC(=O)NCCCN3CCCC3=O)C2=O)c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CN(Cc1ccccc1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1c(C(=O)N2CCOCC2)oc2c1C(=O)CC(C)(C)C2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+c1ccc(-c2ccccc2-n2cnnn2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCN2CCOCC2)s1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(C(=O)NN2C(=O)/C(=C/c3nc4ccccc4[nH]3)SC2=S)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=c1c2ccccc2nc(N/N=C/c2ccccc2)n1O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(/C=N/NC(=O)c2cccs2)c(C)n1-c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1ccc(Br)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC(=O)N(Cc1cc2cc(C)c(C)cc2n2nnnc12)CC1COCCO1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCc1nnc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)s1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1cccnc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(S(=O)(=O)NC(CC(=O)N2CCOCC2)c2ccco2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+N#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCC2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1CCCCCN1Cc1ccccc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2sccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1nnc(COc2ccccc2Cl)o1)NC(=O)NC1CCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cn1c(=O)n(C)c2cc(NC(=O)c3cc4ccccc4o3)ccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(C)cc1-n1nnnc1SCC(=O)N1CCC(C(=O)Nc2nccs2)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1ccc(/N=C(/c2cccs2)N2CCOCC2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(c1ccco1)N1CCN(C(=O)C(Sc2ccccc2)c2ccccc2)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+OC(CN1CCOCC1)Cn1c(-c2cccc(Cl)c2)nc2ccccc21,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)N1CCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CSc1nnc(-c2cccs2)o1)OCc1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(c1ccccc1)c1cn(CC(=O)N2CCOCC2)c2ccccc12,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(N/N=C/c1ccco1)c1ccccc1OCc1ccccc1Cl,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCCN1CNc2c(c(=O)[nH]c(=S)n2-c2ccc(Cl)cc2)C1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCN1CCN(CNC(=O)c2cnccn2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCN1CCN(CCCNC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Nc1cccc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCCCn1c2c(c(=O)n(C)c1=O)C(c1ccc(OC)cc1)N1CCCCCC1=N2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(=O)c1ccc(N(C(=O)CS(=O)CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2cccs2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CSc1nnnn1C1CCCC1)NCc1ccc2c(c1)OCO2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCCCOC(=O)N1CCOCCOCCN(C(=O)OCCCC)CCOCCOCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cn1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC(C)C(NC(=O)c1ccco1)C(=O)NCC(c1ccco1)N1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CSc1nnc2ccccn12)NCc1cccs1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Nc1nc(SCC(=O)NCCCN2CCOCC2)nc2sc3c(c12)CCC3,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CCC1COc2ccccc2O1)NCc1ccco1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)NCc1cccs1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CN(C1CCCCC1)S(=O)(=O)Cc1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCn1c(SCc2nc(-c3ccccc3)no2)nc2ccccc21,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccco1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(C2(C(=O)N3CCCC3)CCOCC2)cc1OC,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Clc1ccc(SCCCCn2ccnc2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1ccnc1SCC(=O)Nc1ccc2c(c1)COC2=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1ccccc1N1CCCCC1)c1ccc2nccnc2c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+OC(CN1CCOCC1)Cn1c(-c2cccc(Cl)c2)nc2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCc1ccc(Nc2oc(C)cc(=O)c2C(C)=O)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+c1csc(-c2nnc(Cc3cccc4ccccc34)o2)c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC(=O)c1c(C)nc(C)nc1NC(=O)Cc1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COCC(C)NC1=NN=C(c2cc(C)n(Cc3ccccc3Cl)c2C)CS1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(C)N(c1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)oc2c1ccc1ccccc12,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCN(C(=O)C2CCCO2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1nnc2n(C3CCCCC3)c(=O)c3ccccc3n12)OC1CCCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4s3)nnc12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+N#Cc1nc(-c2cccs2)oc1NCCCN1CCOCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CN(CC(=O)N1CCN(C2CCCCC2)CC1)S(=O)(=O)c1cccc2nsnc12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C1c2ccccc2C(=O)C1Cc1cccc2ccccc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4cccs4)c23)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COCCN1Cc2cccc(C(=O)NCc3ccccn3)c2C1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NC1CCCC1)C(c1cccs1)N(Cc1ccco1)C(=O)c1csnn1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+OC(c1ccc2c(c1)OCO2)c1nccc2ccccc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COCCCN(C(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CC1CCCC1)OCn1nnc2ccccc2c1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC(C)NC(=O)Cn1nnc(-c2cccc(NC(=O)c3ccccc3F)c2)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC(C)(C)c1cc(=O)n2c(C#N)c(C#N)nc2[nH]1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc1nnc(C)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1(C)NC(=O)N(CCCSc2ccc(Cl)cc2)C1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(=C1C(=O)c2ccccc2C1=O)N1CCC(C(N)=O)(N2CCCCC2)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CON(C)c1nc(OCCNC(=O)OCc2ccc(Cl)cc2Cl)nc(N(C)C)n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOc1ccccc1OCCn1nnc2ccccc21,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nnc(SCc2cc(=O)nc(N3CCN(Cc4ccccc4)CC3)[nH]2)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc2c(c1)N(CCC(=O)NCc1ccc3c(c1)OCO3)C(=O)CO2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCOC(=O)c1sc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)nc1C,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(Nc1ccc2c(c1)nc1n2CCOC1)c1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1sc2nc(CN(CCc3ccccc3)C(=O)c3ccco3)[nH]c(=O)c2c1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NC1CCCCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CN(C)S(=O)(=O)N1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+c1cn(CCCNc2ncnc3sc4c(c23)CCC4)cn1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC(C)N(c1ccccc1)c1ccc(NC(=O)C2CCCO2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCCC3,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1nc2ccccc2n1CC(=O)NCCN1CCOCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+S=c1nc2ccccc2c2nc(-c3ccccc3)[nH]n12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1nc(NC(=O)CSc2nc3cccnc3n2Cc2ccccc2)sc1C,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1nc(C(=O)NCc2cccnc2)c2ccccc2c1=O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CSc1nnc2sc3ccccc3n12)NCc1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(NC(=O)CN2C3CCC2CC(O)(c2cccnc2)C3)cc1OC,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=S(=O)(ON(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1onc(-c2ccccc2)c1C(=O)Nc1ccnn1C1CCCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+c1cc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)ccn1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(CON/C=C2\C(=O)NC(=O)N=C2C)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CC(c1ccccc1)c1ccccc1)Nc1ncn[nH]1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1C1CCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+FC(F)(F)c1cc(-c2ccco2)nc(NCc2cccs2)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC3COc4ccccc4O3)cc2)n1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+OCC1(Cc2ccccc2)CCN(Cc2ccc(-c3ccco3)cc2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C)n2nc(CC(=O)NC3CCCCCC3)nc2n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCOCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COC(=O)c1[nH]nc2c1C(=O)N(C1CCCCC1)C2=O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC(=O)CSc1nnc(CSc2ncccn2)n1C1CCCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(CC(=O)NC2CCN(Cc3nnnn3C(C)(C)C)CC2)cc1OC,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CSc1nsc(SC)c1NC(=O)Nc1ccccn1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CSc1nnnn1C1CCCCC1)NCCc1ccccc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccc(C(=O)N(c2ccccn2)C(C)c2ccco2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1cc(-n2c(=O)c3ccccc3n(Cc3cccnc3)c2=O)cc(OC)c1OC,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1noc(C)c1C(=O)NCCC1=CCCCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCn1c2ccccc2c2cc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)ccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC1(C)CC(=O)C2=C(C1)OC(c1ccncc1)C(C#N)=C2N,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+N#Cc1ccc(COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)cc2)n1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CCCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C1C2C3C=CC(C3)C2C(=O)N1c1nc2ccccc2s1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCCCN(C(=O)Cn1nnc2ccccc21)C(C(=O)NCCOC)c1cccs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)C(C#N)=C2Nc3ccccc3N2)c1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccc2c(c1)OCO2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1noc(C)c1COC(=O)c1ccc2c(c1)OCO2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CSc1ccccc1NC(=O)COC(=O)c1ccccc1Cc1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc2cc(CCNC(=O)C3CC3)c(=O)[nH]c2c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)C3c3ccccc3F)ccc2O1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1c(C)n(C(=O)CN2CCN(c3ccccn3)CC2)c2ccccc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CN1CCN(C(=O)CSc2nc(-c3cccs3)ccc2C#N)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCc1nnc(SCc2cn3c(C)cc(C)nc3n2)n1N,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc2ccccc2n1CCNC(=O)C1CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCn1c(C(=O)N2CCC(Cc3ccccc3)CC2)cc2sccc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1ccc2c(c1)OCO2)c1ccc2nc[nH]c2c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(C2CCCO2)s1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccnc3)cc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCc1c(C)sc(NC(=O)c2cc(-c3ccco3)on2)c1C#N,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NCc1cccs1)C1CSC2c3ccccc3C(=O)N12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCCC4)CC3)ccc2N1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1(C)CC(=O)C(=CNCCCN2CCCC2=O)C(=O)C1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COCCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCC1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N3CCCCC3)cc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)C1=C(CNC2CCCCC2)NC(=O)NC1c1cc(C)ccc1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+c1ccc2[nH]c(NC3=NCCC3)nc2c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCN1/C(=C\C=C\c2n(CCCS(=O)(=O)[O-])c3cc(C#N)ccc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)C(C)(C)O2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+N#Cc1nc(-c2cccs2)oc1NCC1CCCO1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCOC(=O)N1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1/c(=N/C(=O)c2cnccn2)sc2ccccc21,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(=O)N1c2ccccc2C(=O)C1N1CCCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOc1ccc(CN2CCN(Cc3cnc(N4CCOCC4)s3)CC2CCO)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCN(CCCNC(=O)C1CCC(=O)N1C1CCCC1)c1cccc(C)c1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)C3)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc2nc(C3CCN(CC(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c2c1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+c1ccc2c3c(cc(N4CCOCC4)c2c1)OC1(N2CCOCC2)CCCCC1O3,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1ccc(C2CCCN2C(=O)c2cccs2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)N1CCOCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCOc1ccc2nc(SCC(=O)NC3CCS(=O)(=O)C3)sc2c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(c1ccco1)c1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(C2(O)CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+c1ccc(C(c2ccccc2)c2nc(-c3cccnc3)no2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(CCN4CCCCC4)s3)CC2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CSCCC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCC(Sc1nc(=O)cc(C)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COCCNC(=O)C(c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccccc1Cn1ccc(NC(=O)c2onc(C)c2Cl)n1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCCCC1CC1C(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC3COc4ccccc4O3)cc2)n1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1c(Cc2ccc3c(c2)OCO3)nnc1SCC(=O)N1CCc2ccccc2C1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)o1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C1CC(c2ccccc2)CC(=O)C1=CNCc1ccco1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1CC(C)C,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cccc(N/C=C2/C(=O)Oc3ccccc3C2=O)n1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1c(=O)cc(OCCCC(=O)NC2CCCC2)c2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(=O)Nc1nonc1-n1nnc(C(=O)NCc2ccccc2)c1C,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOC(=O)c1cc2nc(Nc3ccc(OC)cc3)sc2s1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc2c(c1)N(CCCC(=O)NCc1cccnc1)C(=O)CO2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC(=O)c1c(N2CCOCC2)nc(=S)n(Cc2ccccc2)c1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc(C(CC(=O)c2ccc(C)cc2)Nc2ccc(Cl)cc2)cc1OC,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)N1CCC(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(c1ccc(Cl)cc1)N1CCC(c2nc(-c3cccs3)no2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2)cc1OC,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+OC1CCCN(Cc2ccc3c(c2)Cc2ccccc2-3)C1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C1CCC(=O)N1c1ccc(CSc2nnnn2C2CCCCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccnc2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)nn12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NCCC1=CCCCC1)NC1CCCCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)C1CCCN(C(=O)COC(=O)C2=COCCO2)C1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NCc1cccs1)C1CCN(c2nc3ccccc3o2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCOC(=O)c1sc2nc(NC(=O)C3CCCCC3)sc2c1C,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CSc1nc(SCC(=O)NCc2ccccc2)n(-c2ccccc2)n1)NCc1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(=O)oc2ccc(OCC(=O)N3CCC(C)CC3)cc12,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(Nc1ccc2c(c1)nc(CO)n2C)=C1C(=O)CC(C)(C)CC1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC1(C)NC(=O)N(CCOc2ccc3c(c2)CCC3)C1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+c1ccc2c(c1)CCCn1nnnc1-2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(NC1CCCCCC1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CCc1nc(-c2ccccc2F)no1)NC1CCCCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COC(=O)c1ccsc1NC(=O)CSc1nnnn1Cc1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(O)CCc1nn2c3ccccc3n(CCN3CCCCC3)c2nc1=O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+N#CC1=C(N)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CSc1nc(-c2ccco2)nn1C(=O)c1cccs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(C)OC(=O)c1sc2nc(-c3ccccc3)ccc2c1N,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CN1C2CCC1CC(O)(c1cccnc1)C2)Nc1ccc2c(c1)OCO2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(N2CCN(c3ccc(C)cc3)C(CC(=O)O)C2=O)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CCCCCN1C(=O)c2ccccc2C1=O)NCCc1nc2ccccc2[nH]1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCCn1cc(SCC(=O)NCc2ccco2)c2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccco1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N2CCCC2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CSCC(=O)N1CCCC(CO)(Cc2ccccc2C)C1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1CCCCCN1Cc1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=S(=O)(Cc1cnc(Cl)s1)c1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC1(C)OC(=O)N(CCc2ccccc2)C1(C)O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(COC(=O)c1cncc(Br)c1)NCCC1=CCCCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1nc(OC)nc(N2CCCCCC2)n1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCCC(=O)Nc1nnc(CC(=O)N2CCCC2)s1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(NCc1ccco1)c1cccc2c1C(=O)N(C1CCCCC1)C2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cn1c(NC(=O)CCc2ccccc2)cc(=O)n(C)c1=O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCN(Cc1ccncc1)C(=O)c1cccs1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccc(C(=O)c2ccccc2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCCCCC3)cc2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C1CN(C(=O)c2cnccn2)c2ccccc2N1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CSc1nc2ccccc2o1)N1CCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CCS(=O)(=O)c1cccs1)NC1CCCCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+C=CCn1c(SCc2ccc(C(=O)Nc3ccccc3)cc2)nnc1-c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(c1ccccc1)O3,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(CNC(=O)C2CCN(c3nccs3)CC2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Oc1ccc(-c2ccccc2)cc1)N1CCCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(-c2noc(CCC(=O)N3CCCc4ccccc43)n2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(c1ccc2nc(N3CCCCC3)sc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)OCO3)c1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CN1CCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1cc(/C(Cc2ccccc2)=N\O)c2ccccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1sc(NC(=O)c2oc3ccccc3c2C)c(C#N)c1C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCc1nnc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccccc1NC(=O)NCC(c1ccco1)N1CCCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCc1ccccc1)NC1(C(=O)N2CCOCC2)CCCCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)c(C)o1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cn1c(=O)c2c(nc(NC3CCCCC3)n2CC(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1=O,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCCO2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+c1csc(Cc2nc3ccccc3[nH]2)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC12CN(C(=O)c3ccccc3)C3(C#N)CC1CCC23C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)oc1ccccc12,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1C1CCCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1oc2cc(O)cc(O)c2c(=O)c1-c1ccc2c(c1)OCCCO2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(NCc1ccccn1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(CNC(=O)CN2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccccc1N1CCN(C(c2ccccn2)c2nnnn2C2CCCCC2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)Nc1ccc2c(c1)OCCO2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(NCc1ccco1)c1noc2c1CCCCC2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(NC(=O)C1CCCCC1)c1ccc2c(c1)OCCO2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cn1cccc1Cc1nnc(SCC(=O)NC2CCCC2)n1CCc1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccco2)sc1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+C/C(=C\C(=O)Nc1nccs1)c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(=O)oc2ccc(OCC(=O)N3CCC(C)CC3)cc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cn1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CCNC(=O)Cn1cnc2ccccc2c1=O)NCC1COc2ccccc2O1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)C4CCCCC4C3=O)cc21,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+N#Cc1cc2cc3c(cc2nc1N1CCCCC1)OCCO3,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1cc(-n2cnnn2)ccc1S(=O)(=O)N1CCOCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CSc1nc2ccc(NC(=O)C3=NNC(=O)CC3)cc2s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cn1cc(CNCc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)cn1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CCN1C(=O)C2(OCCO2)c2ccccc21)c1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NC1CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(C)(C)c1ccc(S(=O)(=O)n2c(CN3CCOCC3)nc3ccccc32)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2nnc(C)s2)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCCN1C(=O)c2cc(C(=O)Nc3ccccc3CC)ccc2C1O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)nc21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1noc(C)c1CN1C(=O)NC2(CCCCCCC2)C1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NC1CCCC1)C1CC(=O)N(C2CCCCCCC2)C1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)c(C)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CSc1nnc2scc(-c3ccccc3)n12)NCC1CCCO1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCc1ccc(Nc2oc(C)cc(=O)c2C(C)=O)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Nc1ccc(OC(=O)c2cccs2)cc1)c1ccco1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(C)c2c(n1)nn1c(NCCCN3CCOCC3)cc(C)nc21,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NCC3COCCO3)cc2)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1(C)C2CC=C(CN3CCOCC3)C1C2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccccc1C(=O)NC(=O)CSc1cccc[n+]1[O-],"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(-c2nc3ncccn3c2NC(=O)C2CC2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(C(=O)Nn2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+OC(CN(c1ccccc1)c1ccccc1)Cn1cnc2ccccc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1=O,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1=NCCS1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CN1CCN(C(=O)C2CCCCC2C(=O)O)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(C1CC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)NCC4CCCO4)cc3)no2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CSc1nc2ccccc2o1)Nc1ccccc1N1CCOCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Nc1nnc(CC(=O)NCc2ccccc2)s1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CN(Cc1ccco1)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=c1nc(-c2ccncc2)[nH]c2ccccc12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC1CN(C(=O)c2ccc3c(c2)OCO3)OC(c2ccccc2)O1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(C/C=C/c2ccccc2)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1cc2nc(C3CCC3)n(NC(=O)C(OC(C)=O)c3ccccc3)c(=O)c2cc1OC,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(CNC(=O)c2cccc(-n3cnnn3)c2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C1CCC(=O)N1c1ccc(CSc2nnnn2C2CCCCC2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1sc2nc3n(c(=O)c2c1C)NC(=O)CC3,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CSc1nc2ccccc2o1)N1CCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Nn1c(Nc2ccccc2)nc2ccccc2c1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+c1ccc2c(SCc3cn4cccnc4n3)ncnc2c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COC(=O)c1nonc1NCn1nnc2ccccc21,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+c1ccc2c(N3CCOCC3)nc(-c3ccncc3)nc2c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCC1CCCO1)c1csc2c1CCCCC2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc(N2CCN(CCc3nc4cc(NS(C)(=O)=O)ccc4n3C)CC2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCC2(CC1)OCCO2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2cnccn2)s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccccc1OCCSc1nnc(C)n1-c1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=c1cc(O)oc2c1c(=O)n1c3c(cccc23)CCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCCn1[nH]cc(SC)c(=O)c1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Nc1ccc2c(c1)COc1ccccc1O2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(NN=C2C=CC(=O)C=C2)c1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCCC(=O)Nc1nnc(CC(=O)N2CCCC2)s1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cc(NC(=O)CSc2ncn(-c3ccccc3)n2)no1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+c1ccc2nc3[nH]cnc3nc2c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCOC(=O)Cn1cc(-c2ccccc2)nn1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1)c1ccncc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cn1cc(Br)c(C(=O)NC2C3CC4CC(C3)CC2C4)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+C=CCn1c(SC/C=C/c2ccccc2)nnc1-c1sc(N)nc1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1noc(C)c1COc1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc2c(c1)OCO2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(-c2[nH]n(-c3ccccc3)c3nc(=O)c(CNCCN(C)C)cc2-3)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CN1CCOc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)c1sc(=S)n(CC)c1NC(=O)C1CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CN(C(=O)CSc1nc(-c2ccc(F)cc2)cs1)C1CCS(=O)(=O)C1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CSc1ncnc2c1sc1ccccc12)Nc1ccc(Br)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCn1c(=O)c2c3c(sc2n(C)c1=O)CCC3,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+N#Cc1ccc(OCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCC2(CC1)OCCO2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Nc1ccccc1)NC1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC1(C)Cc2c(oc3ncn4ncnc4c23)CO1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NCCOc1ccccc1)c1n[nH]c(=O)c2ccccc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12)N1CCC2(CC1)OCCO2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)c1sc2nc(Cc3ccc(Cl)cc3)[nH]c(=S)c2c1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1nncs1)c1ccc(S(=O)(=O)c2ccccc2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Brc1ccc(-c2noc(CCc3ccccc3)n2)o1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+N#Cc1ccc(CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1nnnc1SCC(=O)N1CCN(Cc2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(/C=C2/NC(=O)NC2=O)c(C)n1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nccs1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cc(C)n(CCCNC(=O)c2ccc3c(c2)NC(=O)CS3)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1c(NS(=O)(=O)c2cccc3nsnc23)c(=O)n(-c2ccccc2)n1C,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CC(O)CN1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nc(-c2ccccc2)cs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCOCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2cccnc2)=N1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccccn2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(CCc2ccccc2)nn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+OC(CN1CCN(c2ccccn2)CC1)Cn1c2ccccc2c2ccccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NCCCn1ccnc1)c1noc2c1CCCC2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=S(=O)(NCc1ccco1)c1cccc(S(=O)(=O)N2CCCCC2)c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(c1cccs1)N1CCN(CCc2ccccc2)CC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)NCc1ccco1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cnc(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)s1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(Nc2ccccc2C(=O)O)nc2nc3ccccc3c(=O)n12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+C=C1Cn2c(nnc2-c2ccc(Cl)cc2)S1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2nsnc2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccco1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(C2CC2)s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1(C)CNC(=O)c2sc(N3CCCCC3)nc2C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CSc1nc2ccccc2n1C(=O)NC1CCCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC(c1ccccc1F)n1cc(C(=O)Nc2ccc3nc[nH]c3c2)nn1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)s1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC1(C)Cc2ccccc2-c2nnc(-c3cccnc3)n21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCc1ccco1)C1CC(=O)N(CCc2ccccc2)C1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2CCc2ccccc2)n(C)c1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1C1CCCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1nc2cc(Cl)ccc2o1)c1cccs1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cccc(-c2noc(CN(C(=O)CCc3ccccc3)C(C)C)n2)c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(C)nc(SCc2n[nH]c(=S)n2C)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(c4ccccc4)CCCC3)cc2)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cn1c(=O)oc2cc(S(=O)(=O)NCCCN3CCCC3=O)ccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NC1CCCCC1)N1CCCc2ccccc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+c1ccc(Cn2ncc3c2ncn2c(-c4ccncc4)nnc32)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1cc(NS(=O)(=O)c2ccccc2)ccc1-n1nc(C)cc1C,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+S=c1[nH]ncc2ccccc12,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+N#Cc1c(-c2ccco2)[nH]c(NCC2CCCO2)nc1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Nc1ncn(C(=O)c2ccco2)n1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(Cc2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1ncnc2nc[nH]c12)NCCc1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CN1C(=O)C(=CNC2C(=O)C3(C)CCC2C3(C)C)C(=O)N(C)C1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=S(=O)(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc(-n2nc3c(c2NC(=O)/C=C\c2ccc4c(c2)OCO4)CSC3)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)C1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CN(C)S(=O)(=O)c1cc(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1Cl,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCCCN1C(=O)C(NC(=O)CC(C)C)(C(F)(F)F)C2=C1CC(C)(C)CC2=O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCn1c(SCc2nc(-c3ccccc3)no2)nc2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(COc1ccccc1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCN(Cc1ccccc1)C(=O)CSc1nc(C)cc2c1C(=O)OC2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)C1=C(N)Oc2ccc3ccccc3c2C1c1cccnc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(Br)cn1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(c1ccncc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(C)n2c(SCc3c(C)noc3C)nnc2n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(NC(=O)c2ccc3nc(C)sc3c2)no1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=c1nc(N2CCCCC2)nc2n1CCO2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccncc2)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(NCc1ccccc1)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2c1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(=O)c1cc2c(cc1NC(=O)CCn1cccc1)OCO2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COC(=O)c1ccc(OCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccccc1OCCSc1nnc(C)n1-c1ccccc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Clc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2cccnc2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC1CCC(NC(=O)C2c3ccccc3C(=O)N2CCCN2CCOCC2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)oc1C,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C1CNC(=O)/C1=C\NC12CC3CC(CC(C3)C1)C2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc2[nH]cc(C(=O)CN3CCN(c4ccccn4)CC3)c2c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(C)NCC(O)Cn1c2c(c3ccccc31)CCc1c-2cnn1-c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC(=O)Nc1ccc(S(=O)(=O)N(C2=NCC(C)S2)c2ccccc2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccccn3)CC2)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2Cc2ccco2)c(C)c1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Nc1nonc1N1CCCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Oc1ccc(OC(=O)N2CCCCC2)cc1)c1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC(C)CC1NC(=O)N(CCN2CCOCC2)C1=O,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+S=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NCc1cccnc1)c1c[nH]c2cc3c(cc2c1=O)OCCO3,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(Oc2nc(Oc3ccc(OC)cc3)nc(Oc3ccc(OC)cc3)n2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CN(Cc1cccs1)C(=O)CSc1nnc(COc2ccccc2)o1)NC1CCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(C)nc(NC(=O)NS(=O)(=O)Nc2ccc(Br)cn2)n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCCc1nc2ccc(NC(=O)c3ccco3)cc2c(=O)n1Cc1ccc(Cl)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1OC,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccccc1N1CCN(C2=CC(=O)CCC2)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCC(Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)Nc1nnc(C)s1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccncc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Cc1cccs1)Nc1ccccn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1cnn(-c2cc(Oc3ccc(C)cc3)ncn2)c(=O)c1Cl,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCc1c(C(=O)NCc2cnn(C)c2)csc1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc2c(c(=O)o1)C(Cc1ccccc1)C(C#N)=C(N)O2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+S=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(CNC(=O)CN2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(c1cccnc1Nc1ccc2c(c1)CCC2)N1CCOCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1cc(C)c(NC(=O)COc2ccc(C(=S)N3CCCCC3)cc2)c(C)c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1C(c2ccccc2)=C(N2CC2)c2ccccc21,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+c1n[nH]c(SCCCCSc2ncn[nH]2)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CSc1ncn(-c2ccccc2)n1)Nc1ccc2c(c1)OCO2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)ON=2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(NC(c2cccnc2)c2c(C)[nH]c3ccccc23)no1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)CCC3)c1C,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+C/N=c1\sc2ccccc2n1CC(O)COc1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOC(=O)c1cc(NC(=O)N2CCCc3ccccc32)c(C)nc1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)NCc1ccco1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=S(=O)(NCc1ccncc1)c1ccc(Br)s1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)c1[nH]c(=O)[nH]c1COC(=O)c1cc2ccccc2o1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+c1ccc2c(c1)CCCC2NC1=NCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CN1C(=O)c2ccccc2C1=O)NC(c1ccccc1)c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC1(C)CC(=O)C2=C(C1)N=C1N=CNN1C2c1ccccn1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccco1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCCCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=S1(=O)N=C(NC2CCCCCC2)c2ccccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(N)n1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(C2C(C(=O)NCC3CCCO3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CCC(=O)N1CCc2ccccc21)Nc1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CSc1nccn1Cc1ccccc1)Nc1nccs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccco1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1nnnc1SCc1ccc(C(=O)Nc2nccs2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOc1ccc(NC(=O)N(C2CCCCCC2)C2CCN(C(C)=O)CC2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(Oc2nc(Oc3ccc(OC)cc3)nc(Oc3ccc(OC)cc3)n2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCOc1cc2[nH]c(=O)n(CCCCC(=O)NC3CCCCCC3)c(=O)c2cc1OCC,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOc1cc(-c2noc(CCC(=O)N3CCOCC3)n2)ccc1OC,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+c1ccc2[nH]c(SN3CCOCC3)nc2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1nccs1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc2c(cc1C)N(CC(=O)N1CCCC1)C(=O)CC(c1ccccc1)=N2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1(C)Cc2c(sc3nc(NCCN4CCOCC4)n4ncnc4c23)CO1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Oc1cccc(C(=O)N2CCOCC2)c1)c1ccc(Br)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CSc1ccc(Cl)cc1)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=S(=O)(Nc1cccc2cccnc12)c1ccc(S(=O)(=O)N2CCCC2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(C2SCC(=O)Nc3c2c(=O)[nH]n3C2CCCCC2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Oc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NCCC(=O)N1CCNC1=O)OCc1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Nc1ccccc1)NC1CC2CCC(C1)N2Cc1nnnn1Cc1ccc2c(c1)OCO2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NC(=O)NCc1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1cc(/C=C2/SC(=S)N(CCC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1OC,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CSc1nnc(-c2cccs2)o1)OCc1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCN(Cc4ccccc4)CC3)sc2c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(=O)nc(SCCOc2ccc3c(c2)CCC3)[nH]1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)n(-c2ccccn2)n1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1nc2ccccc2c(=O)n1NC(=O)Nc1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(c1ccc(C#Cc2ccccc2)o1)N1CCN(c2ccccn2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+NC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C1C(=C2CCCCC2)SC(=S)N1Cc1ccco1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(C(=O)c2ccco2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(C)n(Cc2cc(C)c(Cn3nc(C)cc3C)cc2C)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)CSc1nnc(CSc2nc(=O)c3ccccc3[nH]2)n1-c1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCC3)sc21,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(C)n(-c2cc(-c3ccccc3)nc(C)n2)n1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Nc1c(Sc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C1c2ccccc2C(=O)c2c(NCc3cccnc3)cccc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC1=CC(=O)/C(=C2\C=C(C(=O)NCc3ccc4c(c3)OCO4)NN2)C=C1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCSC1=NCCS1)c1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CCC(=O)c1cccs1)Nc1nnc(C2CC2)s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(OCC(=O)c1ccco1)c1ccc2ncsc2c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Nc1cn(-c2ccccc2)nc1-c1cccs1)c1ccco1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C1NCCCC1C(=O)N1CCN(C(=O)c2ccco2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C1CC(CCC(=O)NC2CC2)c2ccccc2N1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC(C)CCN1C(=O)CCC1(C)C(=O)NC1CCCCCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2-c1ccccn1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(C2CC(C(F)(F)F)N3NC(C(=O)NCC4CCCO4)=CC3=N2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(COC(=O)c1ccc(Oc2ccccc2)cc1)Nc1nnc(-c2ccccc2)o1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)C(=O)NC3CCCCC3)CC2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cn1c(=O)c2c(-c3ccccc3)n3c4ccccc4ncc3c2n(C)c1=O,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc2c(c(SCC(=O)N(C)c3ccccc3)n1)C(=O)OC2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc2c(Cl)c(-c3nnc(SCC(=O)c4ccccc4)n3C)sc2c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCCN1CCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Cc1cccs1)Nc1ccccn1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CCC(=O)NC1CC1)Nc1nnc(C2CCCCC2)s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(NC(=O)COC(=O)CCNC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(C(=O)C2CCCN(C3CSCCSC3)C2)cc1OC,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1cccc(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCOCC2)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)s3)C2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc(N2CCN(CCc3nc4cc(NS(C)(=O)=O)ccc4n3C)CC2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCc2ccccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=c1nc(N2CCc3ccccc3C2)[nH]c2c1CCC2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+c1ccc2c3c(cc(N4CCOCC4)c2c1)OC1(N2CCOCC2)CCCCC1O3,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1sc2ncnc(OCC(=O)NCc3cccs3)c2c1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(C2CC2)s1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(O)c1c(NC(=O)c2cccc3ccccc23)sc2c1CCC2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=c1nc(Nc2ccccc2)[nH]c(N2CCCC2)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Nc1ccc2c(c1)nc1n2CCOC1)c1ccccc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3cc(C)on3)c3ccccc3n2)c(C)c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C1OC2(CCCCC2)OC(=O)C1=CNc1nccs1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCN1CCN(c2ncc(C(=O)N3CCCc4ccccc43)c3ccccc23)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=c1ccn(C2CC2)c(O)c1Cc1ccc(F)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=c1c2ccccc2nc(-c2ccco2)n1Cc1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CN(CC(=O)NCc1cccs1)S(=O)(=O)c1cccc2nsnc12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CN(c1cc(=O)n2ccccc2n1)C1CCCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc2nc(C)c3c(c2c1)COC3,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2nnnn2-c2ccccc2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1noc(C)c1S(=O)(=O)N1CCC(Cc2ccccc2)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CC=C(c5ccccc5)CC4)CC3)ccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cn1c(=O)c2c(SCC(=O)NCC3CCCO3)nc(-c3cccs3)nc2n(C)c1=O,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(NC(c1ccccc1)c1ccccc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Nc1nc(-c2ccccc2)cs1)NC1CCCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CNC(=O)c1cc2c(s1)CCC2)Nc1ccccc1Br,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(NC(=O)CCCNS(=O)(=O)c2cccs2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(Cc2ccco2)C1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C1OCc2cc(NS(=O)(=O)c3cccs3)ccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)C1CCCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccccc2)C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COCCOC(=O)c1c(C)n(C)c2ccc(OC(=O)C3CC3)cc12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1nnc(SCCn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCn1c(=O)cc(NC2=NCC(C)CN2c2cccc(Cl)c2)n(C)c1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(O)c1ccc(N2CCCCCC2)c(N2C(=O)c3ccccc3C2=O)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CN1/C(=C\C(=O)c2ccco2)C(C)(C)c2ccccc21,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CCC(=O)NC1CC1)Nc1nnc(C2CCCCC2)s1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOc1ccc(OCCN2C(=O)NC3(CCCc4ccccc43)C2=O)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCCN(CCC)C(=O)Cn1c(=O)n(CCCCC(=O)NC2CCCC2)c(=O)c2ccccc21,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Oc1nsnc1N1CCCCC1)N1CCOCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCc1cccnc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ncnc2c1oc1nc(CC(C)C)c3c(c12)CCCC3,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(OCc1cccc2ccccc12)c1ccc2c(=O)nc(CN3CCOCC3)[nH]c2c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1nonc1OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccc2c(c1)OCCO2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(COc1ccc(C(=S)N2CCOCC2)cc1)N1CCCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CN(C)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(F)cc2)Cc2ccco2)c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC(C)(C)n1nc2c(c1NC(=O)COc1ccc3ccccc3c1)CS(=O)C2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCn1c(SCC(=O)n2c(C)c(C)c3ccccc32)nnc1-c1ccco1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COC(=O)CC1Nc2ccccc2SC1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NC1CCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(C)(C)c1cc(NC(=O)C2CCCO2)no1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC(=O)N1C(=O)C(=C2C=C(C)OC(C)=C2)c2ccccc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC(=O)N(Cc1cc2cc(C)c(C)cc2n2nnnc12)CC1COCCO1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COC(=O)c1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CC2CCCO2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=c1c2cccnc2[nH]c(=S)n1CCC1=CCCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=c1oc(-c2cccnc2)nc2ccccc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cn1c(C(=O)NCCN2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c3ccccc3c21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(Br)cn1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(CCN4CCCCC4)s3)CC2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C1OC2(CCCCC2)OC(=O)C1=CNc1nccs1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(-c2nnc(SCC(=O)c3ccc(C)o3)o2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NCc1cccs1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(NC2C3CC4CC(C3)CC2C4)n2nnnc2n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC12CN(C(=O)c3ccccc3)C3(C#N)CC1CCC23C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc(CN(C)C(=O)C2CCCN2C(=O)c2cccs2)o1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NNS(=O)(=O)c1ccc(Br)cc1)C1CCCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NC(=S)Nc1cccc2ccccc12)c1ccco1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1ccccc1C(=O)OC1CCOC1=O)c1ccco1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)c(C#N)c1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1cc2c(cc1OC)C(c1cc3cc4c(cc3[nH]c1=O)OCO4)N(C(=O)C1CC1)CC2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1ccc(OCC(O)CN2CCN(CC(O)COC(C)C)CC2)c(C(C)(C)C)c1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)no1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCC(=O)c1ccc(OCC(=O)Nc2nn3cnnc3s2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCc1c(C)sc(NC(=O)c2ccco2)c1C(=O)N1CCCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCSc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(-c2noc(CCC(=O)N3CCCc4ccccc43)n2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1oc2c(CN3CC4(C)CC3CC(C)(C)C4)c(O)ccc2c(=O)c1-c1nc2ccccc2s1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOc1ccc(C(C)=O)cc1CSc1nnc(-c2ccoc2C)n1N,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccc2c(c1)OCO2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+N#Cc1c2n(c3c(=O)nc[nH]c13)CCCC2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(Cc1coc2ccc3ccccc3c12)N1CCN(c2ncccn2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCn1nnnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccc(-c2noc(CCCC(=O)NCCc3ccccc3)n2)cc1OC,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1noc(C)c1COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(NCc1ccco1)c1cccc(NC(=O)c2ccco2)c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(C)c(C(C)NC(=O)C2C3CCC(O3)C2C(=O)O)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(c1cnn2ccccc12)N1CCCc2ccccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C1C2CCN(CC2)C1Cc1ccc2ccccc2c1O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc(CN2CCNC(=O)C2CC(=O)O)o1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)N1CCN(C(=O)c2ccco2)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CSc1nc(=O)c2ccccc2[nH]1)N1CCCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1cnccn1)C1c2ccccc2Oc2ccccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCCO2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc2oc(=O)cc(COC(=O)Cn3cnnn3)c2cc1C(C)C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)NCC1CCCO1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(N1CCOCC1)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Cc1cccc2ccccc12)NNC(=O)c1cccs1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOc1ccccc1NC(=O)NC1(C(=O)N2CCN3CCCC3C2)CCCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NC(Cc1ccccc1)C(=O)OCC(=O)N1CCc2ccccc21)c1ccco1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=c1nc(-c2cccnc2)[nH]c2ccccc12,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+c1ccc2c(c1)CCN2CCN1CCc2ccccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCOC(=O)c1sc2nc(NC(=O)C3CCCCC3)sc2c1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1nn(C)cc1C(C)NC(=O)c1cc(COc2c(F)cccc2F)on1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(C(=O)COC(=O)C2=COCCO2)c(C)n1-c1ccc2c(c1)OCO2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccncc2)C(C#N)=C(N)O3)cc1OC,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc2nc(SC(C(=O)c3ccccc3)c3ccccc3)nc(C)c2c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1onc(-c2ccccc2)c1C(=O)Nc1ccnn1C1CCCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2-c2ccco2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C\c4ccco4)c3=O)=NC12c1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccc(Br)cn1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCN(CC)C(=O)CSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(OCc1nnc(-c2ccccc2)o1)C1=COCCO1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc(C(c2ccccc2)c2nc(-c3cccnc3)no2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cccc2c(=O)cc(C)n(CC(=O)N3CCOCC3)c12,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COC(=O)c1c(C)[nH]c(C(=O)C(Cc2ccccc2)N(C)C)c1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+C=CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1ccco1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(CN2CC(C(=O)NCc3cccc(OC)c3)CC2=O)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1(C)Cc2c(c(-c3ccco3)[nH]c(=O)c2C#N)CS1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccccc1-n1c(SCc2ccccn2)nc2nnc(C)c-2c1N,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccco1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNc3nc4c(C)cc(C)cc4s3)cc2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1Nc2ccccc2C12OCCCCO2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+c1cncc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1onc(-c2ccccc2)c1C(=O)N1CCCS/C1=N\c1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc(N2CCN(S(=O)(=O)c3ccc(C(=O)NC4CCCC4)cc3)CC2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+FC(F)(F)c1cccc(OCCOCCn2cncn2)c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccccn2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(COn1nnc2ccc(Cl)cc21)NCc1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NCc1ccccc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CCC(=O)NC1CCN(Cc2ccccc2)CC1)NCc1ccco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCOc1ccc2nc(NC(=O)Nc3cccs3)sc2c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCCc4ccccc4)n32)CO1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCCC4)CC3)ccc2N1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(C)c(NC(=O)CCCOC(=O)C2=COCCO2)c(C)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CCCc1ccccc1)NC1CCSC1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1ccc(N2CCN(CCNS(=O)(=O)c3cccc4nsnc34)CC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCc1nnc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)CSc1nc2cc(C(=O)NCC3CCCO3)ccc2c(=O)n1Cc1ccco1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(NC(=O)COc2ccccc2C#N)c(S(=O)(=O)N2CCCCC2)c1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+N#C/C(C(=O)c1ccccc1)=C1/CCCCCN1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1cc(C2CC3CN(c4ccccc4)C(=O)C34CCCN24)cc(OC)c1OC,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1noc(C)c1CSc1nc2ccccc2s1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NC1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O)c1cccs1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCn1c(=O)n(CC)c2cc(S(=O)(=O)N3CCC(c4ccccc4)CC3)ccc21,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOC(=O)c1[nH]c2cc3c(cc2c1CCCN1C(=O)c2ccccc2C1=O)OCCO3,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)C1C(=O)Oc2ccc3ccccc3c2C1C1CCOC1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(NC(=O)c2cc(-c3cccs3)on2)no1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccco1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)c1sc(C)c2c(=O)n(CCCN3CCOCC3)cnc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NC1CCCc2ccccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CN(CCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O)Cc1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C1C2=C(Nc3ccccc3SC2c2ccco2)c2ccccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC(C)(C)c1ccc(OCCn2ccccc2=O)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+c1coc(-c2nc(-c3ccco3)c(-c3ccco3)nc2-c2ccco2)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=c1nc(N2CCCCC2)nc2n1CCO2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1ccc(Nc2ccccc2)cc1)C1CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=c1c2ccccc2nnn1CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCC3,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=S(=O)(c1ccccc1S(=O)(=O)N1CCCCC1)N1CCCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1ccc(-c2nc(CN3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)o2)cc1OC,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COC(=O)c1ccsc1NC(=O)CSc1nnnn1Cc1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CC1CCCO1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CSc1ncnc2sc3c(c12)CCCCC3)NCc1ccco1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+NC(=O)C1CCN(C(=O)c2cc3ccccn3n2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1csc(Sc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)n1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Nc1cccnc1)c1cc(-c2ccc3c(c2)OCO3)on1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CCc1ccccc1)Nc1nnc(-c2cccs2)o1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NC1CCCCC1)N1CCc2[nH]c3ccccc3c2C1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(C(=O)Nc2ccccc2N2CCOCC2)c2ccccc2n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(Br)o1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+C=CCSc1nc2ccccc2n1Cc1nnc(-c2cccs2)o1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CSC1=NCCN1)C1COc2ccccc2O1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)c1cnn(C(C)C)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(-n2sc3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N(C)C1CCCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(N(C)Cc2ccccc2)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1nc(COC(=O)c2cc(O)c3ccccc3c2O)cs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+c1ccc(-c2cnnc(SCc3cn4cccnc4n3)n2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc(CSCCNS(=O)(=O)c2ccccc2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1ccc2c(c1)OCO2)N1CCN(C/C=C/c2ccccc2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1cc(C(=O)N2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc(OC)c1OC,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccccc1N(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1cccs1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2cn[nH]c2c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCc3ccccc3C1)O2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cc(-c2nnc(-c3cc4ccccc4oc3=O)o2)c(C)n1-c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc(-c2nnc(N3CCOCC3)nc2-c2ccccc2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccccc1NC(=O)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COC1=CC(=O)/C(=C2\NNC=C2c2cnc(C)s2)C=C1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NCc1cccs1)C1CSC2c3ccccc3C(=O)N12,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccc(C(=O)Nc2ccc(-c3ccc(C)o3)cc2)cc1S(=O)(=O)N1CCOCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(C)c(NC(=O)CCCN2CCN(C)CC2)c(C)c1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CNC(=O)c1ccco1)OCc1ccc(C(=O)Oc2ccccc2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+C=CCn1c(C)cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CCCCCN1C(=O)c2ccccc2C1=O)NCc1ccccn1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cnc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CC(C(=O)O)C1CCCO1)NCCc1ccc2c(c1)OCO2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+c1coc(-c2nnc3sc(C4CCCCC4)nn23)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NCc1ccco1)c1cnccn1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(NCCN1CCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccccc1-n1c(CNC(=O)COc2ccccc2)n[nH]c1=S,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCOC(=O)c1ccc(NC(=O)NC2CC3CCC(C2)N3Cc2nnnn2Cc2ccco2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cn1cccc1C1(C(F)(F)F)NCCNC1=O,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cc(C)c2c(=O)[nH]n(C3CCOC(C)(C)C3)c2n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1nc(C)c(NC(=O)N2CCc3ccccc32)cc1NC(=O)N1CCc2ccccc21,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=S(=O)(c1cccs1)N1CCN(CC(O)COC2CCCc3ccccc32)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+C/C(=N\Nc1ccccn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1noc(C)c1COC(=O)CCc1nc2ccccc2s1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC(NCc1ccc2c(c1)OCO2)=C1C(=O)c2ccccc2C1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CCCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C1CCC(=O)N1OCCOc1ccc2c(c1)CCC2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(NC(=O)c2ccc(Cc3ccc(C)cc3)o2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1c(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CCCc1ccccc1)NC1CCSC1=O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CSc1nc2ccccc2n1CC(=O)N1CCCC1)NCc1ccc2c(c1)OCO2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(OCN1C(=O)c2ccccc2C1=O)c1cccs1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1onc(-c2ccccc2)c1C(=O)N1CCCS/C1=N\c1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NC1c2ccccc2-c2ccccc21)N1CCOCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc2c(c1)OCCO2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc2c(c1OC)C(=O)N(c1ccc3c(c1)CCC3)C2=O,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)Nc1ccccc1-n1cccc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccco1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccs2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(NC1CCCCC1)C1CCN(C(=O)NCc2ccccc2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+OC1(c2ccc(F)cc2)CC2CCC(C1)N2Cc1nnnn1C1CCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CN(CC(=O)Nc1sccc1C#N)C1CCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CSc1nc2ccccc2o1)NCC(=O)c1ccccc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+c1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCCO4)n12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C1CCC(=O)N1c1ccc(CSc2nc3ccccc3[nH]2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccco1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N(Cc2ccccn2)C2CCCC2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)o1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1onc(-c2ccccc2Cl)c1-c1nc(-c2ccccn2)no1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COC(=O)c1ccc2c(c1)N(C)CCS2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=S(=O)(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCCCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccnc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(C)Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1CCC2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(OCC(=O)N1CCCC1)c1cncc(Br)c1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(Cn2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)n2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc(CNC(=O)C(=O)NCc2cccnc2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(-c2csc(N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)n2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc(CSc2nnc3c(n2)OC(c2ccco2)Nc2ccccc2-3)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1nn(C(=O)N2CCCCC2)c(C)c1CN1C(=O)c2ccccc2C1=O,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc(-n2c(Cc3cccnc3)nc3cnccc32)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)c1[nH]c(C)c(C(=O)NCCCN2CCOCC2)c1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCCc1ccccn1)c1ccc(COc2ccccc2)o1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CCOCC2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)ncn1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)C1CCN(C(=O)CCn2c(=O)[nH]c3ccccc3c2=O)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1c(C(=O)NCc2cccnc2)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NCc1cn2ccccc2n1)c1cccs1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCN(Cc1ccccc1)C(c1cccs1)c1nnnn1C1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NC1CCCCC1)Nn1c(-c2ccccc2)nc2ccccc2c1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC1(C)CC(=O)C(=CNc2ccc3[nH]ncc3c2)C(=O)C1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(Nc1ccncc1)C1COc2ccccc2O1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC(C)(C)c1ccc(S(=O)(=O)n2c(CN3CCOCC3)nc3ccccc32)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOc1ccc2nc(NC(=O)CSc3nc4ccccc4c(=O)n3Cc3ccco3)sc2c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)NC1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccc2nc(NC(=O)CCc3nc(C4=CCN(C)CC4)no3)sc2c1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccccc1N1CCN(C(=S)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1[nH]c(N2CCN(c3ccccc3)CC2)nc(=O)c1Cc1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1csc(SCCn2c(N3CCN(c4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Cn1c(=O)c(C(F)(F)F)nc2ccccc21)N1CCC2(CC1)OCCO2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(CCNC(=O)c2cc(-c3cccs3)on2)cc1OC,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Nc1ccc(N2CCOCC2)c2nonc12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1nnc(-c2ccccc2Cl)o1)c1cccnc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1noc(C)c1COC(=O)CCCc1nc2ccccc2s1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(c1ccccc1CCc1ccccc1)N1CCN(c2ccccn2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCc1cccs1)Nc1ccc2c(c1)OCO2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(N/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccncc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Cc1cccs1)NCc1ccco1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C)n(-c2nc(SCC(=O)NCC3CCCO3)c3c4c(sc3n2)CCCC4)n1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(c1csc2c1CCCC2)N1CCN(c2ncccn2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC1(C)NC(=O)N(CCOc2ccc3c(c2)CCC3)C1=O,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CN(C)c1ccc(/C=[N+](\[O-])C2SC(=S)N(C)C2(C)C)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+c1ccc(COc2cccc(CNn3cnnc3)c2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc2ccccc2c1CN1CCN(C(=O)c2ccccc2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCC(C)n1c(SCc2ccc([N+](=O)[O-])cc2)nc2ccsc2c1=O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(c1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1N1CCOCC1)N1CCOCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+c1ccc(-c2ncnc3nc4n(c23)CCC4)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Nn1c(SCc2ccc3c(c2)OCO3)nc2c(cnn2-c2ccccc2)c1=O,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1cc2[nH]c(CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)nc(=O)c2cc1OC,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1Nc2ccccc2/C1=C/NCC1CCCO1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=c1oc2c3c(nn2c2ccccc12)CCCC3,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc2c(CSc3nncs3)cc(=O)oc2c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(-n2cnc3c(cnn3CCC#N)c2=N)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(c1ccccc1)N1CCN(C2CC(=O)N(CCc3ccccc3)C2=O)CC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(S(=O)(=O)N2C3CCC2CC(NC(=O)Nc2ccccc2)C3)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCN(CC)S(=O)(=O)c1cc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)ccc1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC1(C)C(=O)NCCN1C(=O)CSc1nccc(-c2ccc(Br)cc2)n1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccccn1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1sc2ncnc(N3CCOCC3)c2c1C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccnc2ccc(-c3nc4ccccc4o3)cc12,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCn1c(COc2ccccc2C)nnc1SCC(=O)NC1CCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)N1CCC(Nc2nc3ccccc3n3cnnc23)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+OC1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cn1c(CN2CCOCC2)nnc1SCC(=O)Nc1nccs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccccc2Cl)c(OC)c1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC(=O)Nc1sc2c(c1CN1CCN(C)CC1)CCCC2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(=O)oc(C)c1C(=O)Nc1cnc2ccccc2c1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1nc2c(C(=O)N3CCC4(CC3)OCCO4)cnn2c(C)c1Cc1cccc(Cl)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cn1c(C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc2c(=O)n(C)c3ccccc3c21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1OC,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=S(=O)(c1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(NC(=O)CSc2nnc(-c3ccco3)o2)no1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)o1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+C=CCn1c(O)c(CN2CCN(Cc3ccccc3)CC2)c(C)c(C#N)c1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C1CSC(=O)N1CCOCCN1C(=O)CSC1=O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC(=O)N1C(=O)C(=C2C=C(C)OC(C)=C2)c2ccccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCN1CCN(c2ncc(C(=O)N3CCCc4ccccc43)c3ccccc23)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cn1cccc1C(=O)NC(=O)CSc1cccc[n+]1[O-],D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=S(=O)(NC1CCCC1)c1cccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1OC,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1nnc(CNC(=O)c2ccco2)o1)NC1CCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1=CC2=c3ccccc3=NC(c3c[nH]c4ccccc34)N2N1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOC(=O)C1=C(N)N(c2ccc(N3CCCCC3)cc2)C(=O)C1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(=O)c1c(N2CCOCC2)nc(=S)n(Cc2ccccc2)c1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)n(C)c3nc12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1nnc2ccc(Oc3ccc(-c4ccccc4)cc3)nn12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=S1(=O)CCC(S(=O)(=O)N2CCCCCC2)C1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+NC(=O)C1(N2CCCCC2)CCN(C2CC(=O)N(CCc3ccccc3)C2=O)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1nnc(NC(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)s1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1nnnc1SCc1ccc(C(=O)Nc2nccs2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(C)nc(Nc2ccc(N3CCOCC3)cc2)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=c1c2ccccc2nc(-c2ccco2)n1Cc1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=c1c2ccccc2nnn1CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCC3,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(NS(=O)(=O)c2ccc3oc(Nc4ccc5c(c4)OCCO5)nc3c2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOc1ccc(-c2cc(NC(=O)Cn3ncc4c3-c3ccccc3OC4)on2)cc1OCC,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(-n2nc(C(=O)N3CCC(C#N)CC3)c3c4ccccc4n(C)c3c2=O)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C1CCS(=O)(=O)C1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COC(=O)c1cc2c(cc1NC(=O)CSCCc1ccccn1)OCO2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1c(C)n(C(=O)CN2CCN(c3ccccn3)CC2)c2ccccc12,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1cccc(OCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(=O)Nc1nnc(-c2ccc3c(c2)CCCC3)o1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCN1CCCC1CNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=c1c2ccccc2sn1-c1ccc(S(=O)(=O)N2CCCC2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C1CC(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CN1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+S=c1nc2ccccc2c2nc(-c3ccccc3)[nH]n12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)c1cc(NC(=O)N2CCCc3ccccc32)c(C)nc1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+C=CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCN(C)C3,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COCCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccoc1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc2c(c1)OCCO2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cn1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+NS(=O)(=O)c1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCOc1ccc(Cc2nc(=O)c(CC(=O)N3CCCCC3)c(C)[nH]2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(CC1=O)C2(C)C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCc1nc2c(n1O)CCc1nonc1-2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CS(=O)(=O)N1CCN(C(=O)c2csc3ccccc23)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1nc2ccccc2c2c1C(=O)N(CCC1=CCCCC1)C2=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc3c2=O)c1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(NCc1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(=O)oc(C)c1C(=O)Nc1cccc2ccccc12,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC(=O)c1ccc(Oc2ncnc3sccc23)c(CN2CCOCC2)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(CNC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1OC,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(COC(=O)CC1CC2CCC1C2)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(/C=N/n2cnnc2)cc1COc1ccc(NC(C)=O)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccc(Cl)s1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+C1=C(CCNc2nnnn2-c2ccccc2)CCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COC(=O)c1ccc(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)o1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CCCc1ccccc1)NCCN1CCOCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(=O)c1c(NCCc2ccccc2)cc(C)oc1=O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCc4ccc5c(c4)OCO5)ccc3c2=O)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCCCn1c(N)c(N(CC)C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(=O)[nH]c1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc2c(c1OC)C(=O)N1c3ccccc3COC21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(Nc1cccc2ccccc12)N1CCN(Cc2ccccc2)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=c1cccccc1NCc1ccccc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N1CCOCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc2ncn(C(=O)N3CCCCCC3)c2cc1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1occc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(NS(=O)(=O)c2ccc(Oc3ncccn3)cc2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCC(C)NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1c(SCC2CCCO2)nnc1-c1ccncc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=c1oc2ccccc2n1CCCCCn1c(=O)oc2ccccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccc(-n2nc3c(c2NC(=O)c2ccc4c(c2)OCO4)CS(=O)C3)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCCN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)/C(C#N)=C1/CCCCCN1C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C1Nc2ccccc2N=C(c2ccccc2)C1N1CCOCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCc2ccccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC1CCC(NC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(Cl)ccc1N1CCOCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCCc1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccc(CNC(=O)C(c2ccc(C)cc2)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COC1=CC=C/C(=C2\N=C(NCCN3CCOCC3)c3ccccc3N2)C1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1noc(C)c1COC(=O)Cn1c(C)nc2ccccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(/C=N/n2c(C)n[nH]c2=S)o1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=[n+]1cc(-c2cc3ccccc3o2)n([O-])c2c1CCCC2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC(C(=O)NCCC1=CCCCC1)N1C(=O)c2ccccc2C1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(/C=N/NC2=NCCCCC2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC(c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1)N(C)C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=S(=O)(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+N#CNC1=NCN(Cc2ccccc2)CN1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1cc(CC(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1OC,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccccc2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CN1CCN(C(=O)c2cccs2)CC1)Nc1ccc(Br)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1nc(C)c(NC(=O)N2CCc3ccccc32)cc1NC(=O)N1CCc2ccccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccccc2N)C1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1noc(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1ncn[nH]1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NCCCn1ccnc1)c1csc2ccccc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc(NC(=O)CSc2nccc(=O)[nH]2)c(S(=O)(=O)N2CCOCC2)c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCOCCCN(C(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccc(OC)c1OC,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CSc1nc(-c2ccco2)nn1C(=O)c1ccco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(COc1ccc(Cl)cc1Cl)NC(=O)N1CCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCn1c2ccccc2c2cc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)ccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CSc1nncc(/C(C)=N/Nc2ccccc2)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1occc1-c1nnc(SCC(=O)NC(C)(C)C)n1C(C)c1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CC(c1ccco1)C1CCCCC1=O)c1ccco1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+N#CCCN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc2c(c1)OCCO2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1c(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2ccccc2)c(=O)n(-c2ccccc2)n1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+c1ccc(OCc2nnc3sc(C4COc5ccccc5O4)nn23)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Nc1cnc2ccccc2c1)N1CCOCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCc2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COC(=O)c1sccc1NS(=O)(=O)c1ccc(OC)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NCc1ccc2c(c1)OCO2)c1ccc(-n2cnnn2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=c1c2ccccc2nnn1CSc1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)ccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CSc1nc(N2CCN(CCO)CC2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C(C)(C)C2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CSc1cccc[n+]1[O-])c1cc2ccccc2o1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CSc1nc(-c2ccco2)nn1C(=O)c1cccs1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)OC)s2)s1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(Cl)s1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)c1c2c(c(=S)n(-c3ccccc3)c1N)CCC2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N1CCN(c3ccccn3)CC1)cn2C,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NC1CCCC1)c1ccncc1)c1ccco1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NC1c2ccccc2-c2ccccc21)c1ccco1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC(C)(C)c1nnc2sc(SCC(=O)N3CCCc4ccccc43)nn2c1=O,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+C/C(NCc1cccnc1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC1CCCC(C)N1C(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(N2CCN(C(=O)CSc3nc4cc(OC)c(OC)cc4cc3C#N)CC2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)C(c2ccccc2)c2ccccc2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCc1cccs1)C1CSC2c3ccccc3C(=O)N12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NC1CCCC1)C(c1ccc(N2CCOCC2)cc1)N(Cc1ccco1)C(=O)c1ccco1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(NC1CCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(C2(C(=O)N3CCCC3)CCOCC2)cc1OC,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COCCNC(=O)C(c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccccc1N(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1cccs1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+OCC1(Cc2ccc(Cl)cc2)CCN(CCCc2ccccc2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCc1ccco1)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCCCC2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=c1nc(N2CCc3ccccc3C2)[nH]c2c1CCCC2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccc2c(c1)OCCO2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCCCOc1ccc(NC(=O)Cn2c(=O)ccc3c(C)cc(C)nc32)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CN1C(=O)CSc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc21,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C2CCCCC2)cc1OC,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(OC)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc(-n2nnnc2SCCCSc2nc3ccccc3s2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1=CC(=O)/C(=C2/C=C(C(=O)Nc3cc(C)ccc3C)NN2)C=C1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CSc1nnc2ccccn12)NCc1cccs1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(Cl)s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cccs1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CSc1cccc2cccc(Cl)c12)NCc1cccs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1ccc(C2CCN(C(=S)NC3CCCCC3)C2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)c2ccco2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cn1ccnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1oc2ccccc2c1-c1cn2c(n1)SCC2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C2CCCCC2)cc1OC,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+OC(c1ccc2c(c1)OCO2)c1nccc2ccccc12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(C(=O)COC(=O)CCc2nc3ccccc3s2)c(C)n1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1sc2nc(SCc3nc4ccccc4[nH]3)n(Cc3ccco3)c(=O)c2c1C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCOC(=O)c1nnn(-c2nonc2N)c1-c1cccc2ccccc12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOc1ccc(-c2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CN(CCNC(=O)CN1CCN(Cc2ccccc2Cl)C1=O)Cc1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(N2C(=O)CCC2=O)n(-c2ccccc2)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOc1cc2[nH]c(=O)n(CCCC(=O)NCc3ccco3)c(=O)c2cc1OCC,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NC1CS(=O)(=O)CC1NCc1ccccc1)c1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(Cl)c(S(=O)(=O)Nc2ccon2)cc1OCC(=O)NC1CCCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CN1CCOc2ccccc21)NC1CCN(Cc2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=c1cc(-c2ccccc2)nc2nc(-c3ccccc3)[nH]n12,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)c1c(C)[nH]c(C(=O)OCc2c(C)noc2C)c1C,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C1CCC(=O)N1c1cccc(-c2nc3ccccc3o2)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Nc1ccccc1N1CCCCC1)c1ccc2nccnc2c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(c1cccs1)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2cccnc2)c1C,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NCCCN1CCN(Cc2ccccc2Cl)CC1)Nc1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CN1C(=O)C(=CNC2C(=O)C3(C)CCC2C3(C)C)C(=O)N(C)C1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCC(C(=O)Nc1cc(C)nn1-c1nc(C)cc(C)n1)c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CCCC(=O)N(CC(=O)NC1CCCC1)C1CCCC1)Nc1ccccn1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC1CN=C(N(C(=O)Nc2ccccc2)c2ccc(S(=O)(=O)N3CCOCC3)cc2)S1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1C2=C(SCCS2)C(=O)N1c1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+c1ccc(-c2ccc(CN3CCN(c4ncccn4)CC3)cc2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(NC(=O)c2ccc(OCC3CCCO3)cc2)c(C)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+S=C(NCCc1ccccc1)NN=C1CCCCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CN1/C(=C\C(=O)CSc2nncn2C)C(C)(C)c2ccccc21,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCCN1CCOCC1)C1CCN(c2nc3ccccc3o2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)c1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O/N=C(/Cc1ccccn1)c1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NC1CCCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1CCCCN1CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(CS(=O)(=O)CCC(=O)NCCCN2CCCC2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CN1CCN(C(=O)c2ccccc2NC(=O)c2cccs2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1c(C)n(C(=O)CSc2nccn2C)c2ccccc12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC(CN1CCN(C)CC1)OC(=O)c1ccccc1Cl,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NCc2ccc3c(c2)OCO3)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(C(=O)NC(C)C2CCCO2)cs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(=O)Nc1ccc(S(=O)(=O)NC2(C(F)(F)F)NC(=O)N(C3CCCCC3)C2=O)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COC(=O)c1ccc(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)o1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc(NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2Cc2ccco2)c(C)c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC1CN(C(=O)c2ccc3c(c2)OCO3)OC(c2ccccc2)O1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc2c(c1)N(CCCC(=O)NCc1cccnc1)C(=O)CO2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COC(=O)c1c(-c2ccncc2)csc1NC(=O)c1ccoc1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cnn(-c3ccccc3)c2C)C1c1ccncc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCc1ccc(CCC(=O)Nc2nc(CC(C)=O)ns2)o1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+N/C(=N\O)C(Cc1cccs1)C(=O)Nc1ccccc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(NC1CCCCCC1)C1CCCN1S(=O)(=O)c1cccc2cccnc12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1nc2ccc(NC(=O)c3c(-c4ccccc4)noc3C)cc2s1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc2cc3c(N)c(C(=O)N4CC(=O)Nc5ccccc54)sc3nc2c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(C)nc(SCc2nnc(SCC(=O)OC3CCCCC3)o2)n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COC(=O)/C=c1\s/c(=C(/C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(=O)nc(N2CCCC2)[nH]1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CNC(=S)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+N#Cc1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1[nH]c(=O)[nH]c(=O)c1NS(=O)(=O)c1ccc2c(c1)CCCC2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1nc(S(=O)(=O)N(C)c2ccccc2)c(C#N)c(C)c1Cl,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(O)c1cc2c([nH]c1=O)CCCC2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC1(C)OC(=O)CC1C(=O)NCc1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)N1CCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC1(C)CC(=O)C2=C(C1)OC(c1cccs1)C(C#N)=C2N,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+N#C/C(=C\Nc1ccc2cn[nH]c2c1)c1nc(-c2ccccc2)cs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cccc(CN2CCN(CC(=O)NCCCN3CCCC3=O)C2=O)c1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+C=CCn1c(SCC(O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccco1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc1nnc(C)s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Cc1coc(-c2ccc(F)cc2)n1)N1CCOCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCOC(=O)c1c(C2CC2)csc1NC(=O)CSCc1c(C)noc1C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)ON=2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)ccc1c23,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CS(=O)C2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCc1nnc(NC(=O)CSc2nnc3ncccn23)s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Oc1nsnc1N1CCOCC1)N1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CCNS(=O)(=O)c1cccc2nsnc12)N1CCN(c2ccccn2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+c1cncc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)ccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1noc(C)c1CSc1nc2ccccc2s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc3c(c1)OCCO3)OCO2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cn1c(=O)c2c(nc(Sc3nc4ccccc4n3Cc3ccccc3)n2C)n(C)c1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOc1ccccc1N(CC)C(=O)Cn1ncc2c(=O)oc3ccccc3c21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+c1ccc(-n2nnnc2OCCOc2nnnn2-c2ccccc2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)NCCC1=CCCCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1nnc(NC(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)s1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cn1c(=O)[nH]c(=O)c2[nH]c(N(Cc3ccccc3)Cc3ccccc3)nc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOc1ccc2nc3ccc4[nH]onc4c3c2c1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NC1CCCc2ccccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccsc1/C=N/NC(=O)c1cc(-c2ccncc2)nc2ccccc12,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCc1ccco1)c1cc2ccccc2c(=O)o1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C1CC(N(O)C2CC(=O)N(Cc3ccccc3)C2=O)C(=O)N1Cc1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)C1=C(NC(=O)c2ccc(Br)o2)Nc2ccccc2N=C1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC1CCc2c(sc3nc(SCC(=O)NCc4ccco4)nc(N)c23)C1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1cc(S(=O)(=O)NCC2COCCO2)ccc1-n1cnnn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccccc1N1C(=O)c2ccccc2C1Nc1cccnc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccccc1C(CC(=O)Nc1nccs1)c1ccco1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1ccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+N#Cc1c(-c2ccc3c(c2)OCO3)csc1N,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCOc1ccc(Cc2nc(=O)c(CC(=O)N3CCCCC3)c(C)[nH]2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CCn1c(=O)oc2ccccc21)NCc1ccc2c(c1)OCO2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=[n+]1cc(-c2cc3ccccc3o2)n([O-])c2c1CCCC2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)C1CC1)C(F)(F)F,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(C1CC1)N(C(=O)c1ccccc1O)c1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)cc1C,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NC1CC1)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CN1C2CCC1CC(O)(c1cccnc1)C2)Nc1ccc2c(c1)OCO2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Nn1cnnc1SCC(=O)Nc1ccc(C2CCCCC2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCc1ccco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)c2ccccc2)o1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+C=CCn1c(SCc2c(C)noc2C)nnc1C1COc2ccccc2O1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1c(CCC#N)c(N2CCCCC2)n2c(nc3ccccc32)c1C#N,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(c1ccc2c(c1)c(=O)oc1ccccc12)N1CCCCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCn1c2ccccc2c2cc(NC(=O)CSc3nnnn3-c3ccccc3)ccc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)C1c1ccco1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOC(=O)N1CCN(C(=O)c2cccc(-n3c(=S)[nH]c4cc(Cl)ccc4c3=O)c2)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(O)C1CCCCC1C(=O)NCCc1c[nH]c2ccccc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(C1CCN(Cc2ccc(F)cc2)CC1)N(CCc1ccccc1)Cc1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1nc(NC(=O)COc2ccccc2)sc1C(=O)Nc1cccc(Cl)c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=S(=O)(c1cccc2cccnc12)n1cnc2ccccc21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CCc1nc2ccccc2[nH]c1=O)OCc1ccc(S(=O)(=O)N2CCOCC2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccc(Cc2nnc(SCc3nc(=O)c4ccccc4[nH]3)o2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccncc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)OCO3)c1C,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCOCC3)sc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+S=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+NC(=O)CSc1nnc(COc2ccccc2)n1C1CCCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)NCc1ccco1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+N#Cc1nc(Cc2cccc3ccccc23)oc1NCCN1CCCCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1c(=O)c2cc(S(=O)(=O)NC(C(=O)N3CCCCCC3)c3ccccc3)ccc2n(C)c1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COC(=O)/C=c1\sc2ncnn2c1=O,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccccc1CNS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCc1nn2c(=O)cc(N3CCN(c4cc(C)nc5ccccc45)CC3)nc2s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1ccc(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c(OC)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1O/C(=C\C(=O)N2CCOCC2)c2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(C(=O)N/N=C/c2cccnc2)c(C)o1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1ccc2nc(SCc3nnc(-c4cccs4)o3)[nH]c2c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1nnc(N(C(=O)c2cnccn2)c2ccccc2)s1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=S(=O)(c1ccc(Cl)s1)N1CCN(C/C=C/c2ccccc2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1nc2c(c(N3CCOCC3)n1)OCC(=O)N2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccc(-c2nc(CSCC(=O)NCCN3CCN(Cc4ccccc4)CC3)c(C)o2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1c2ccccc2S(=O)(=O)N1Cc1nnc(-c2ccccc2Br)o1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(NCc1nc2ncc(Br)cc2[nH]1)c1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccs2)cnn1-c1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccn2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cn1c(=O)n(C)c2cc(/C=N/n3cnnc3)ccc21,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1CCC(C(=O)NC(C(=O)NCCCN2CCOCC2)C(C)C)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cn1c(=O)c2c(nc(NCC3CCCO3)n2C)n(C)c1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)n1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)o1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(-c2csc(NC(=O)c3ccno3)n2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1noc(C)c1CSc1nc2ccccc2s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Nc1nnn(Cc2ccccc2)n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCOCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CCCC3)cc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(=O)nc(-n2[nH]c3c(c2=O)CCCC3)[nH]1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NC12CC3CC(CC(C3)C1)C2)C1=COCCO1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1scc2c1OCCO2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+N/C(=N\OC(=O)COc1ccccc1)c1cccnc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+c1nc(N2CCC3(CC2)OCCO3)c2[nH]cnc2n1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Oc1ccc(CN2CCc3ccccc3C2)c2cccnc12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccccc1-c1nc(CS(=O)CC(=O)NCCN2CCN(Cc3ccccc3)CC2)c(C)o1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)c1sc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NCc1cccs1)C1CCN(S(=O)(=O)N2CCCC2)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(C)(C)n1nnnc1C(c1cccnc1)N1CCN(C(=O)c2ccco2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)NC2=O)C1c1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)c3ccccc3)CC2)C(=O)C1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12)N1CCSCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Cn1nc(C(F)(F)F)c2c1CCC2)NC1CCCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+OC(C#CCN1CCOCC1)c1cccs1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)NC1CCN(Cc2ccccc2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=c1c(N2CCCCC2)coc2ccccc12,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(S(=O)(=O)NCCc2ccccc2)c(C)s1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(Nc1nnc(-c2ccco2)s1)C1CCCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)nc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCCS(=O)(=O)N1CCC(C(=O)NCCN2CCCC2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Cc1ccccc1)N1CCN(C(=O)c2cccs2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(C1COc2ccccc2O1)N1CCc2ccccc2C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)NC3CCCCC3)nc2c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COC(=O)c1ccc(-c2ncc(-c3cccc4ccccc34)o2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCC(N2CCCCC2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1nnc(SCc2cn3ccsc3n2)n(N)c1=O,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1=NC2(CCCc3c2no[n+]3[O-])N(O)C1(C)C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CN(C)c1nc(Oc2ccc(=O)[nH]n2)nc(N2CCCCC2)n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Nc1n[nH]c2c1C1(CCCCC1)Cc1ccccc1-2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CC1OC(=O)c2ccccc21)c1ccco1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCCC4)c3c2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3cccs3)c(C)s2)c1C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CCC1CCCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc3c(c2)OCO3)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)N1CCN(C(=O)c2cccc(-n3c(=S)[nH]c4cc(Cl)ccc4c3=O)c2)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+c1ccc(-c2noc(-c3ccc4ccccc4c3)n2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(NC(=O)c2noc3c2CCCC3)n(-c2ccccc2)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NC1CCS(=O)(=O)C1)c1cn(-c2ccccc2)nc1-c1ccccc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NCCN1CCCCC1)c1ccc2c(c1)OCCO2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+N=C1S/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N1c1ccc2c(c1)OCO2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(-c2nnn(CCC(=O)NC3CCCC3)n2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Oc1cccc(NC(=O)c2ccco2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc2c(c1)CCc1c(C(=O)N3CCOCC3)noc1-2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOc1ccccc1NC(=O)NC1(C(=O)N2CCOCC2)CCCCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC(NC(=O)/C(C#N)=C/c1cn[nH]c1-c1ccccc1)c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Nc1c(C2=NCCO2)nnn1Cc1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+OC(C#CCN1CCOCC1)c1cccs1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(SCCCn2cncn2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCC(c1nnc(SCc2nc3ccccc3s2)n1Cc1ccccc1)N(C)C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(C)ccc2n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1cc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)cc1[N+](=O)[O-],"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C1CC(c2ccccc2)CC(=O)C1=CNCc1ccco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc(CN(C(=O)c2cccs2)c2nccs2)cc1OC,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C1CSC(c2ccccc2Br)N1c1ccc(Cl)cn1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCCN(CCC)CCNC(=O)C(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccc(-c2nnc(CSc3nncn3N)o2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+C=CCn1c(SCC(O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccco1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+c1ccc(COc2ccc(OCCn3cncn3)cc2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)C1C(c2ccc(C)o2)NC(=O)NC1(O)C(F)(F)F,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1nc2cc(NC(=O)N3CC4(C)CC3CC(C)(C)C4)ccc2n1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)sc2c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Nc1nc2ccc(S(=O)(=O)c3ccc4nc(N)sc4c3)cc2s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=c1cc(NCc2ccco2)c2ccccc2o1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CCSCCC(=O)NCc1cccs1)NCc1cccs1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(NC(=O)CSc2nncc(=O)n2N)no1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CN(C)c1nc(N)nc(-c2nc3ccccc3s2)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCn1cc(C(=O)N2CC(C)CC(C)C2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cn1/c(=N/C(=O)c2cnccn2)sc2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1cccc1C(=O)OCc1cc(Cl)cc2c1OCOC2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=S(=O)(NCCN1CCCC1)c1cccc2cccnc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC(C)(C)c1nnc2sc(SCC(=O)N3CCCc4ccccc43)nn2c1=O,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=c1nc(CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)[nH]c2ccccc12,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccco3)cc2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCCc1ccccc1)C1CCN(c2nc3ccccc3o2)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1nc2ccc(NC(=O)N3CCCCC3)cc2s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc2c1=O)NCC1CCCO1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc2c1OCO2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1c(C(=O)NCCCN2CCCC2=O)oc2ccccc12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COC(=O)C(NC(=O)c1ccco1)(Nc1nc(C2CC2)cs1)C(F)(F)F,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)C1CCCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1cccs1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Nn1c(=O)c2ccccc2n2c(SCc3ccccc3)nnc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3CCCC3)CC2)c(C)c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cc(C)n(CCCNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CSc1nsc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(NC(=O)Cc2nc3ccccc3[nH]2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(-c2oc(/N=C/N3CCOCC3)c(C#N)c2-c2ccc(OC)cc2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(NCc1ccc(N2CCCC2=O)cc1)Nc1cccc2ccccc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+N#CCSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCC1)Cc1ccccc1-2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+N#C/C(C(=O)c1ccccc1)=C1/SC=C(N)N1c1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)sc3c2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(N1CCOCC1)C(F)(F)C(=O)N1CCOCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccc(Cc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1nnc2cc(C(=O)NCc3ccco3)ccc21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Cn1cncn1)N/N=C/c1c2ccccc2cc2ccccc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccccc1N(CC(O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc2c(CC(=O)OC3CCOC3=O)coc2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCc1ccc2c(c1)OCO2)c1ccc2snnc2c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccoc2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc(S(=O)(=O)NCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+c1ccc2c(c1)nc(Nc1ccc3c(c1)OCO3)c1nnnn12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1nc(NC(=O)c2ccco2)sc1C(=O)Nc1ccc(Br)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(=O)nc(SC(C(=O)c2ccccc2)c2ccccc2)[nH]1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC1CCc2c(sc(NC(=O)C(=O)NCc3ccco3)c2C#N)C1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC(C)(C)c1cc(=O)n2c(C#N)c(C#N)nc2[nH]1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCOCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CCC2=CCCCC2)C3=O)C1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)c1C,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CN(CCc1ccccn1)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4)n3C3CCCCC3)cc2)c1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC1=C/C(=C/C(C(=O)c2ccc(C)cc2)=C2\Nc3ccccc3O2)C=CC1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCc2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2CCc2ccccc2)n(C)c1=O,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOC(=O)C12CNC(=O)C(C(=O)OCC)(CNC1=O)C2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1ccnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CCCC(=O)NCC1CCCO1)NCC1CCCO1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)N1CCCc2ccccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC1(C)CC(=O)c2c(noc2-c2ccccc2)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1occc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1CC1CCCO1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Oc1nsnc1N1CCOCC1)N1CCCCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1nnc(SCCn2c(N3CCCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1cc(CN(C)CC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OC(F)F,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1c(C#N)c2ncn(Cc3ccccn3)c(=O)c2n1-c1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCC1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccc(C)o2)C2CC(C)(C)NC(C)(C)C2)C1=O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(Nc1ccc2c(c1)OCO2)c1ccc2nc[nH]c2c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+c1ccc(-n2ncc3c2ncn2c(C4CCCCC4)nnc32)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc2c(c1)OCO2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C1N(CCCCN2C(=O)C3(OCCO3)c3ccccc32)c2ccccc2C12OCCO2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1Cc1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1ccon1)c1csc2c1CCCC2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCn1c(C(=O)N2CCc3ccccc3C2)cc2sccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1ncn[nH]1)OCN1C(=O)c2ccccc2C1=O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccccc1CN1CCN(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccccc1)Cc1ccccc1)n2CCN1CCOCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+c1csc(-c2nn3cnnc3c3ccccc23)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)C(NC(=O)c1ccc(OC)cc1)(OCC1(CC)COC1)C(F)(F)F,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+c1ccc(-c2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+C/C(NCc1cccnc1)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOC(=O)c1sc2nc(NC(=O)C3CCCCC3)sc2c1C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(C)cc1-n1nnnc1SCc1cc(=O)n2cc(C)ccc2n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1noc(C)c1COC(=O)c1ccc2c(c1)OCO2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCc1ccc(CCC(=O)Nc2nc(CC(C)=O)ns2)o1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1Cc1ccco1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cn1c(SCc2nc3ccccc3s2)nnc1-c1ccc2c(c1)OCO2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCn1c(SC(=O)NC2CCCCC2)nnc1-c1cccs1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CCN1CCN(c2ccccc2)CC1)Nc1nccs1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cnc(C(=O)OCC(=O)NC2CCCCCCC2)cn1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CNc1csc(C)c(C)c1=O,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cn(-c2ccccc2)nc1-c1ccccc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N3CCCCCC3)cc12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Oc1c(CN2CCc3ccccc3C2)cc(Cl)c2cccnc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCc3ccccc32)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccncc3)cc2)c1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cccn2c(=O)c(/C=N/Cc3ccco3)c(Nc3ccc(Cl)cc3)nc12,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(COC(=O)C1=COCCO1)Nc1ccc2c(c1)OCO2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)cc1OC,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2cc1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1c2ccccc2C(=O)N1CCc1ccccn1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COCc1nnc(NC(=O)CCC2CCCCC2)s1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(c1ccc2c(c1)[nH]c(=S)n1c3ccccc3nc21)N1CCN(c2ncccn2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cnc(C)c(N2CCC(C(=O)NCc3ccco3)CC2)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN=C1SCc1cccnc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NC1CCCCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Cn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc21)N1CCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(-c2noc(C3CCCN(C(=O)CCc4ccccc4)C3)n2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1c2ccccc2C(=O)N1CCCc1nc2ccccc2c(=O)n1CCCn1ccnc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C1CCC(=O)c2oc3ccccc3c2N1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1[nH]c(=O)[nH]c(=O)c1NS(=O)(=O)c1ccc2c(c1)CCCC2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CN1CC(=O)N(C)c2nc(Br)n(C)c2C1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)c1ncn[nH]1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+C=CCn1c(=O)n(/C=C/C)c2cccc3cccc1c32,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC1(C)CC(O)C(CCC(O)c2ccccc2)C(C)(C)N1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(O)/C=C1\NC(=O)c2ccccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NCc1cccs1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(O)C1C2C=CC(C2)C1C(=O)NC1CCN(Cc2ccccc2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCCN1C(=O)c2cc(C(=O)NCc3cccs3)ccc2C1O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC(=O)c1ccc(OCC(O)CN(C)Cc2cccs2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1(C)NC(=O)N(CC(O)COc2cc3ccccc3cc2C(=O)N2CCCCC2)C1=O,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)NCc1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+C1=C(CCNc2ncnc3c2cnn3-c2ccccc2)CCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC(c1ccco1)N(C(=O)CSc1ccc(Br)cc1)c1ccccn1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cccc(C)c1NC(=O)COc1cccc(/C=N/NC(=O)C(=O)NCc2ccccc2)c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)C1=C(CNC2CCCCC2)NC(=O)NC1c1cc(C)ccc1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC(C)NC(=O)Cn1nnc(-c2cccc(NC(=O)c3ccccc3F)c2)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(/C=N/Nc2nonc2N)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CS/C(=N\C1CCCCC1)NS(=O)(=O)c1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NCN1CCc2ccccc2C1)c1cnccn1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1Cc2ccccc2C(=O)N1OCc1ccc(Cl)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(c1cnn2ccccc12)N1CCCc2ccccc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCc2ccccc2C1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccccc1-n1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CS(=O)C2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3ccco3)ccc21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+c1ccc2c(c1)CCCn1nnnc1-2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=S(=O)(c1cccc2cccnc12)n1cnc2ccccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccco1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)NC1CCS(=O)(=O)C1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCn1c2ccccc2c2cc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)ccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(c1ccncc1)N1CCN(C(=O)c2cccc3ccccc23)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccnc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COC(=O)c1oc2ccccc2c1NC(=O)CN1CCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1S/C(=C(\C#N)C(=O)NCc2ccco2)N(Cc2ccco2)C1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1cccc(C)c1C,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(CCc2nnc(CCC(=O)N(C)Cc3ccncc3C)o2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(=O)C1=NN(c2ccccc2)C2(S1)S/C(=C\c1ccccc1)C(=O)N2c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(NC(=O)Cn1c(=O)[nH]c2ccsc2c1=O)C12CC3CC(CC(C3)C1)C2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccs3)n2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCn1c(Cc2cccn2C)nnc1SCC(=O)c1ccc(C)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(C)N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+N#Cc1c(N)oc(-c2cccs2)c1-c1cccs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cccc(-n2cc(-c3ccccc3)c3c(=O)nc[nH]c32)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1c(C(=O)NCC2CCCO2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+NS(=O)(=O)c1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1[nH]c(N2CCN(c3ccccc3)CC2)nc(=O)c1Cc1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CSc1ncc(Cl)c(C(=O)C(C#N)c2nc(=O)c3cc(C)cc(C)c3[nH]2)n1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC(C)C1=C2OC(N)=C(C#N)C(C#N)=C2C(C)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(O)c1ccc(N2CCCCCC2)c(N2C(=O)c3ccccc3C2=O)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(N2CCN(C(=O)CSc3nnc(Cn4nnc5ccccc54)n3C)CC2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CCCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=c1cc(C23CC4CC(CC(C4)C2)C3)[nH][nH]1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=c1nc2c(-c3ccccc3F)n[nH]n2c2ccccc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCCC1)n2CCCSc1nc2ccccc2o1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NC1CCN(Cc2ccccc2)CC1)C1COc2ccccc2O1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1nc2ncccn2c1-c1csc(NCc2ccco2)n1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1[nH]c(N2CCN(c3ccccc3)CC2)nc(=O)c1Cc1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NC1CS(=O)(=O)CC1NCc1ccco1)c1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC1(C)C2CC=C(CN3CCC(O)CC3)C1C2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(CC(=O)N2CCNC2=O)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CN(C)c1ccc(C2C3C(=O)NC(=O)C3ON2c2ccc(Cl)cc2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(NCCN1CCOCC1)c1cccs1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(COC(=O)c1ccccn1)Nc1nccs1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NC1CCCC1)C(c1cccs1)N(Cc1ccco1)C(=O)c1csnn1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(NC(Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1)c1ccco1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCn1c(COc2ccccc2C)nnc1SCC(=O)NC1CCCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cccs2)CC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)NCCC1=CCCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCC1C(=O)n2nc(-c3ccccc3)cc2N=C1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC1=C(C#N)C(c2cn(-c3ccccc3)nc2-c2cccs2)C(C#N)=C(C)N1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(COc1cccc(Oc2ccccc2)c1)Nc1ncccn1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CSc1nc2ccc(NC(=O)C3CCCO3)cc2s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CN1CCN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1sc2nc3ccc(N4CCCC4)nn3c(=O)c2c1C,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CN(Cc1nc(Cc2cccc(F)c2)no1)CC1CCOCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(COc1ccccc1O)c1cccs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)C1CCCCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCC(Sc1nc(=O)cc(C)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NCc1ccccc1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCCN1CCOCC1)c1cn(CCc2ccccc2)nn1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CC(C(=O)N1CCc2ccccc21)n1ccnc1)NCc1cccnc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COCCNC(=O)c1snc2ccc(Cl)cc12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Nc1ccc(Br)cc1)C1CCCN1S(=O)(=O)c1cccs1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+c1cnc(N2CCN(Cc3c[nH]c4ccccc34)CC2)nc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Oc1ccc(-c2nnco2)cc1)N(c1ccccc1)c1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)c1sc(=S)n(CC)c1NC(=O)C1CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Clc1ccc(CN(CC2CCCO2)C(c2cccs2)c2nnnn2C2CCCC2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccs2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(-c2cc(-c3ccccc3)nc(N3CCCC3)n2)cc1OC,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)Nc1nccs1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nncs1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc2cc3cc(C(=O)N4CCN(Cc5ccccc5)CC4)sc3nc2c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Cn1cc2c(n1)CCCCC2)NC1CCCCCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCCC1)c1cccs1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=c1[nH]c2sc3c(c2c(=O)n1Cc1ccccc1)CCC3,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1cc2c(cc1OC)-c1c3c(cc4c1C(C2)N(C)CC4)OCO3,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Cn1c(-c2ccccc2)noc1=O)Nc1ccc(N2CCCCCC2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)N1CCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=S(=O)(c1cccc2c(S(=O)(=O)N3CCCC3)cccc12)N1CCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)o1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCc1c(C(=O)NCc2cnn(C)c2)csc1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C1C=Cc2ccccc2/C1=C/Nc1ccc(N2CCOCC2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(COc1cccc(-n2cnnn2)c1)NCCC1=CCCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NCN1CCc2ccccc2C1)c1cnccn1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COC(=O)c1ccc(N2C(=O)CC(Sc3n[nH]c(C)n3)C2=O)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccc(-c2nc(SCC(=O)N3CCOCC3)n[nH]2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cn1c(C(=O)N2CCCC(C(=O)NCc3cccs3)C2)cc2sccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+C=CCn1c(SCC(=O)NCC2CCCO2)nnc1C1CCCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc(CNc2nc3ccccc3s2)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)N1CCC(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C1C=CN(C(=O)Oc2ccccc2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NCc1cccnc1)c1cnc2sccn2c1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(C(=O)NC(C)(COc2nonc2C)COc2nonc2C)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(NCc1ccccn1)C1COc2ccccc2O1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+C1=C(c2ccccc2)CCN(c2nc3ccccc3n3cnnc23)C1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3ccncc3)c([N+](=O)[O-])c2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(/C(N)=N/OC(=O)COc2ccc3ccccc3c2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)NCCN1CCCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Nc1cc(=O)nc(SCC(=O)NCC2CCCO2)[nH]1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)n1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)c1cccs1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COC(=O)c1ccc(NC(=O)Cn2nc(SC)n(N)c2=S)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=c1nc(N2CCc3ccccc3C2)[nH]c2c1CCCC2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccco1)Nc1ccccn1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)ccc12,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1nc(NC(=O)CSc2nc3cccnc3n2Cc2ccccc2)sc1C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)o1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(C)C(=O)c1cc2c(cc1NC(=O)Nc1cccc3ccccc13)OCCO2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)c1c(C)[nH]sc1=S,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC1(C)CC(=O)C2=C(C1)NCN(Cc1ccc3c(c1)OCO3)C2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+NC(=O)C1CCN(C(=O)c2cc3ccccn3n2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1nc(-c2ccccn2)cs1)C1CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1csc2nc(CSc3ccc(Cl)cc3)cn12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1cccc(N2C(SCC(=O)N3CCOCC3)=NN/C2=C2\C=Nc3ccccc32)c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc2ccccn2c1C(=O)c1ccncc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCN1CCN(c2c(C(=O)c3ccc(OC)cc3)cnc3ccccc23)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NC1CC1)C1CCC(=O)N1C1CCCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(c2ncccn2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CC1CCCCC1)NCCOc1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=c1cc(N2CCCCC2)nc2n1CCCS2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCn1c(SCc2nc(CC(=O)Nc3ccccc3OC)no2)nnc1-c1cccs1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2C(C)(C)C)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CSc1nnc(COc2ccccc2Cl)o1)NC(=O)NC1CCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cc(C)n2nc(SCn3nnc4ccccc4c3=O)nc2n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+NS(=O)(=O)c1ccc(CCNC2CC(=O)N(Cc3ccccc3)C2=O)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+NC(=O)C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+N#Cc1c(-c2ccco2)cc(C2CC2)nc1SCC(=O)c1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C1NC(c2cccs2)Oc2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCOC(=O)c1sc(NC(=S)n2cc(C)cn2)c(C(=O)OCC)c1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCC2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)o1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1ccccc1-n1c(CNC(=O)COc2ccccc2)n[nH]c1=S,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC1=C(C)SC(=C(C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)S1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCc1cccs1)C1CCCN(c2nc3ccccc3o2)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(c2ccccn2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1cccc(-c2nnc(N(C)C(=O)c3ccno3)s2)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NCC(=O)N(c1cccc(F)c1)C(C(=O)NC1CCCC1)c1cccnc1)c1cccs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Oc1ccc(-c2nnco2)cc1)N(c1ccccc1)c1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1noc(C)c1CSc1nnc(-c2ccco2)o1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1nc(SCCCSc2n[nH]c(C)n2)n[nH]1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCCn1c(N)c(C(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(C)c1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc(N2CCOCC2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1(C)Oc2ccc(C(=O)NC3CCCC3)cc2N(CC(=O)N2CCOCC2)C1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(=O)Oc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCOCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Nc1nc(SCC(=O)NCCC(c2ccccc2)c2ccccc2)n[nH]1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Nc1cnccn1)C1c2ccccc2Oc2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(=O)NCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCCCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccco1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(=O)N1c2ccccc2C(=O)C1N1CCCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1CCc2c(sc3nc(SCc4nc(-c5ccccc5)no4)n(C)c(=O)c23)C1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCCCn1c(SCC(=O)NCc2ccco2)nc2ccc(N3CCOCC3)cc2c1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1nc(C)n(CC(O)COc2ccc3c(c2)CCC3)n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc(Cn2nnc3c(=O)n(CC(=O)NCc4ccc5c(c4)OCO5)cnc32)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCc2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cn1c2c(c3ccccc31)CCSC2=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1CC(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)C2(CCCCC2)O1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCn1c(SC(=O)NC2CCCCC2)nnc1-c1cccs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(C)c1ccc(NC(=O)C(c2ccccc2)N2CCN(C=O)CC2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)N3CCCC3)cc21,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1CN(C(=O)c2cnccn2)c2ccccc2N1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(c1cccs1)N1CCN(CCc2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NCn1ccc(=O)[nH]c1=S)c1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CN1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)c2cccs2)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(Cc1cccs1)Nc1ccccn1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+C/C(NCCc1ccccc1)=C1/C(=O)CSC1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C)c[n+](-c2nc([O-])sc2/C=N/NC(=S)Nc2ccccc2)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1(C)OC(=O)C(=C2CCCN2)C(=O)O1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(c1ccc(N2CN(C(=O)c3ccco3)c3nc4ccccc4nc32)cc1)N1CCOCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCc1nc2ccccc2c(C(=O)OCCN2C(=O)c3ccccc3C2=O)c1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(Cc2nnc(SCc3nc(=O)c4ccccc4[nH]3)o2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccnc2)C(=O)C1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CN1C(=O)CS(=O)c2ccc(C(=O)NCCC3=CCCCC3)cc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccs1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(N2CCN(C(=O)c3ccc(-n4nc(C)cc4C)cc3)CC2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCc1nc(SCC(=O)N2CCc3ccccc32)c2oc3ccccc3c2n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccccc1Nc1nc(C2(C)CCC(=O)O2)cs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc2c(c(=O)o1)C(Cc1ccccc1)C(C#N)=C(N)O2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(-c2ccccc2)s1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CN(Cc1cccs1)C(=O)COc1ccc(-c2nnco2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CN1C(=O)CSC1=O)Nc1ccc2c(c1)OCCO2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccc(N2C(=O)NC(=O)/C(=C\NC3CC3)C2=O)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(C)OC(=O)c1c2c(n3ccccc13)C(=O)c1ccccc1C2=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC1CCCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1csc(SCC(=O)N2CCCC2)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(NCCN1CCN(C(=O)c2cc3ccccc3oc2=O)CC1)c1cc2ccccc2oc1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+S=C(NCc1ccccn1)Nc1cccc2ccccc12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=c1cc(CSc2nnnn2-c2ccccc2)[nH]c2[nH]n(-c3ccccc3)c(=O)c12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(NC(=O)Cc1ccsc1)c1ccc(S(N)(=O)=O)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NC1CCCCCCC1)c1ccc2c(c1)OCO2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(NC2=NC(=S)N(c3ccc(C)cc3)C23CCCCC3)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(c1csc2ccccc12)N1CCCCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(O)C1CC(=O)N(Cc2cccnc2)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(C(=O)NC(C)c2ccncc2)no1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1nc2ccccc2c2oc(C(=O)N3CCC(N4CCCCC4)CC3)cc12,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(-c2nc(SCC(=O)N3CCOCC3)n[nH]2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(OC(C(=O)NCc1cccs1)c1ccccn1)c1cccs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/c1cccs1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc2oc(=O)c3cnn(CC(=O)Nc4ccccc4N4CCN(C)CC4)c3c2c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)n2C)n(C)c1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1(C)NC(=O)N(CCCSc2ccc(Cl)cc2)C1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1=C(C)[N+](=O)C2CCCCC2N1[O-],"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccccc1-n1nnnc1SCc1cc2c(cc1Br)OCO2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+c1ccc2c(c1)ncn2CCn1cnc2ccccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1nc(/N=C(\N)Nc2ccccc2)nc2ccccc12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(C)n(C/C=C/Cn2nc(C)cc2C)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)c(C#N)c(N)n2)o1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COC(=O)c1sc(NC(=O)COc2cccc3ccccc23)nc1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Nc1nc(CSc2ccccn2)nc(Nc2ccccc2)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccccc1Nc1c(-c2cccnc2)nc2cccc(C)n12,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1C)oc1ccccc12,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCOC(=O)c1ccc(Nc2nnc3nc(C)cc(C)n23)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc2c(cc1C)N(CC(=O)N1CCCC1)C(=O)CC(c1ccccc1)=N2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CN1CCN(c2nc(-c3ccc(Cl)s3)cs2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CSC2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1CN(C(=O)c2ccccc2)OC(c2ccc3c(c2)OCO3)O1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C1N(Cc2cccc(Cl)c2)CC2CC(c3cccn3-c3nccs3)N3CCCC123,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cn1nnnc1SCC(=O)Nc1ccccc1N1CCCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NCCc1nc2ccccc2[nH]1)c1ccco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CN(C)S(=O)(=O)N1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)nc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccncc2)c1C,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCn1c(SCc2nc(CC(=O)Nc3ccccc3OC)no2)nnc1-c1cccs1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(NCc1ccco1)C(c1ccncc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)no1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+N#Cc1c(N)nc(SCc2ccccn2)c(C#N)c1-c1cccs1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(=O)nc(SCC2(O)C3CC4CC(C3)CC2C4)[nH]1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)sc2ncnc(N3CCOCC3)c12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)s1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C/C=C/c2ccccc2)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+C=CCn1c(N)c(-c2nc3ccccc3n2C)sc1=S,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1n[nH]c(=O)n1-c1ccc(Oc2ccccc2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COC1=CC(=O)/C(=C2\NNC=C2c2cnc(C)s2)C=C1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(/C=N/NC(=O)CCCC(=O)NC2CCCCC2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cn1c(=O)c2nc(NNC(=O)c3ccc([N+](=O)[O-])cc3)cnc2n(C)c1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(C)c1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC(=O)/N=c1\cccc2n(O)c(C)c(C)[n+]([O-])c1-2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(c1ccccc1)c1nc[nH]c1C(=O)Nc1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCc2ccccc2C1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Nc1ccc2c(c1)OCO2)c1ccccc1SCC(=O)N1CCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(-c2nnn(CCC(=O)NC3CCCC3)n2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCn1ncc2c1C(=O)NC1c3ccccc3C(=O)N21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C1NC(=S)SC1=C1CCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(=O)nc(SCC(=O)N2CCCCCC2)[nH]1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCC1(C)Cc2c(sc3c2c(=O)n(C)c2nnc(SCCc4ccccc4)n32)CO1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CN(CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Cc1ccccc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCCCC3)cc12,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COC(=O)C1=C(C)N=c2s/c(=C\c3ccoc3)c(=O)n2C1c1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2nccs2)c2ccccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cn1ccnc1SCc1cc(=O)[nH]c2ccccc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccccc1/C=N/N1C(=O)C2C3C=CC(CC3)C2C1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(C)n2nc(SCn3nnc4ccccc4c3=O)nc2n1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(/C=C/c1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)c1[nH]c2ccccc2c1NC(=O)C1CCCCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccc(C2CC(=O)c3sc(N)nc3C2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc2nc3oc(C(=O)NCc4cccs4)cc3cc2c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(S(=O)(=O)NCc2ccco2)c(C)s1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC(C)c1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccco3)CC2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cn1c(Cc2cccs2)nnc1SCC(=O)N1CCCc2ccccc21,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Cn1ncc2c(=O)oc3ccccc3c21)N1CCCN(Cc2ccccc2F)C1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+c1ccc(-c2ccc(CN3CCN(c4ncccn4)CC3)cc2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCCc1ccccc1)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC(=O)C1C(c2ccncc2)NC(=O)NC1(O)C(F)(F)F,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(=O)oc2cc(N3C(=O)CC(Cc4ccccc4)C3=O)ccc12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1(C)CC(=O)c2cc(C(=O)NNc3ccccc3)c(=O)n(-c3ccccc3)c2C1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(C)c1ccc(N2CCN(C(=O)c3ccccc3NC(=O)/C=C(\C(=O)O)c3ccccc3)CC2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)c1oc2nc3c(cc2c1N)COC(C)(C)C3,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc2[nH]cc(CC/N=C3/SCC(=O)N3C)c2c1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(NCc1cccs1)Nc1cccs1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc(OC(=O)c2ccc3snnc3c2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CCC1CCCN(C(=O)c2ccoc2)C1)NCc1ccccc1F,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)N1CCN(C(=O)CCC(=O)N2CCOc3ccc(C)cc32)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccccc1CNS(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+N#CC1=C(N)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+c1ccc2c(c1)[nH]c1c(N3CCCC3)ncnc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cccc(C)c1NC(=O)C1(NC(=O)c2cnccn2)CCCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CN1C=CC=C/C1=C(\C#N)c1nc2ccccc2[nH]1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1nc2ccccn2c1-c1nnco1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1cccnc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc2c(c(=O)n1Cc1ccc3c(c1)OCO3)C(c1cccnc1)C(C#N)=C(N)O2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(=O)Nc1ccc(S(=O)(=O)N(C2=NCC(C)S2)c2ccccc2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)c1ccc(CNC(=O)c2cc(C(C)(C)C)oc2C)o1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1cccs1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)Cn3nc(C)cc3C)cc12,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)o1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CCNS(=O)(=O)c1cccc2nsnc12)NC1CCN(Cc2ccccc2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cc(C(=O)NCc2cc(C(=O)O)oc2C)c(C)o1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(OCC(=O)c1cccs1)c1cccc(S(=O)(=O)N2CCOCC2)c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+c1ccc2c(c1)ncn2CCn1cnc2ccccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NC1CCN(Cc2ccccc2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Nc1c2c(nc3ccccc13)CCCC2)c1ccccc1F,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccccc1Oc1ccc(S(=O)(=O)N2CCCC2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1c(SCC2CCCCC2)nnc1-c1ccncc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC(C)C(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCN(c2ccccc2F)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc(N2CN=c3s/c(=C\c4cccnc4)c(=O)n3C2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(C(=O)N2CCN(C3CCCCC3)CC2)s1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(COC(=O)c1ccccn1)Nc1nccs1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Cn1c(=O)c(C(F)(F)F)nc2ccccc21)N1CCC2(CC1)OCCO2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(CCNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOc1ncccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc2c1CCCC2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(O)CC1Sc2nc3ccccc3n2C1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOC(=O)c1cc2oc(C)cc2n1CC(=O)OC1CCCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(C2CC(=O)Nc3ccccc3S2(=O)=O)cc1OC,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CSCCC(NC(=O)c1ccc(=O)n(C)n1)c1nc2ccccc2[nH]1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC(C(=O)NCCC1=CCCCC1)N1C(=O)c2ccccc2C1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(c1ccccc1)c1nc[nH]c1C(=O)Nc1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)no1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CS(=O)(=O)N1CCN(C(=O)c2csc3ccccc23)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+c1cncc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CC(c1ccccc1)c1ccccc1)Nc1ncn[nH]1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CC1CCCCC1)NC1CCCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCCC1CC(C)(C(=O)Cn2[nH]c(=O)ccc2=O)OC1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(OCCOCCNC1=NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccccc2)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOC(=O)NC1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NCC1CCCO1)C(c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)C(NC(=O)c1cccnc1)(Nc1cccc(C)n1)C(F)(F)F,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)sc3c2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(CCN4CCCCC4)s3)CC2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NC1CCCCCCC1)C1CCN(c2nc3ccccc3o2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1sc2c(c1C)CN(Cc1ccco1)CN2C(=O)c1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+c1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COC(=O)C1=C(C)N=c2s/c(=C\c3ccoc3)c(=O)n2C1c1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccncc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CC1Nc2ccccc2NC1=O)NCc1cccnc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1occc1C(=O)NCc1cccc(CNC(=O)c2ccoc2C)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CNS(=O)(=O)c1ccccc1F)Nc1ccc(N2CCOCC2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc(CSc2nnc3c(n2)OC(c2ccco2)Nc2ccccc2-3)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CCSCCC(=O)NCc1cccs1)NCc1cccs1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1sc2ncn(CC(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1C,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCC1C(=O)N=C(SCC(=O)Nc2cccc3ccccc23)NC1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+C1=C(c2ccccc2)CCN(c2nc3ccccc3n3cnnc23)C1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1nc2ccc(NC(=O)c3c(-c4ccccc4)noc3C)cc2s1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CN1C(=O)NC2(CCCCC2)C1=O)NCCC1=CCCCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc2c(C)cc(SCC(=O)N(C)C3CCS(=O)(=O)C3)nc2c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(N2CCN(c3ccccc3)CC2)nc(NCc2ccccc2)n1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=[N+]([O-])c1ccc(N2CCOCC2)cc1NCCc1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CN(Cc1cccs1)C(=O)COc1cccc(-n2cnnn2)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)ON=2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)NC1CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1CC(c2ccc3c(c2)OCO3)CN1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+OC1CCCN(Cc2ccc3c(c2)Cc2ccccc2-3)C1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+N#Cc1cc2sc3nnc(-c4ccncc4)n3c2cc1C#N,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(=O)oc2ccc(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COC(=O)c1c(C(=O)OC)c2n(c1C)Cc1ccccc1C2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1cccs1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C1c2ccccc2C(Nc2ccc(-c3nc4ccccc4[nH]3)cc2)N1Cc1ccco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCc1ccccc1)NC(=O)c1ccncc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C1/C(=C\c2cccs2)N=C(c2cccs2)N1Nc1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cscn2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+OC1CN=C2Sc3ccccc3N2C1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1cccnc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O/N=C1\CCC\C1=C/c1ccco1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CCNS(=O)(=O)c1cccc2nsnc12)Nc1ccc2c(c1)OCCO2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Oc1ccccc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cccs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C1CC2(CCCCC2)Oc2ccc(OCC(=O)N3CCOCC3)cc21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCCc1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+c1ccc(-c2nnc(CN3CCCc4ccccc43)o2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(C2=NOC3C(=O)N(C4CCCCC4)C(=O)C23)cc1OC,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1cc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)ccn1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1Cc1ccc2c(c1)OCO2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COC(=O)C1=C(C)N=c2s/c(=C/c3cccnc3)c(=O)n2C1c1ccc(C(C)C)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CSc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCn1c2ccccc2c2cc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)ccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(c1ccc2c(c1)OCCO2)N(c1ccccn1)C1CCCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccc(/C=N/CCC2(O)CC(C)N(C)CC2C)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1CN(C(=O)c2ccccn2)c2ccccc2N1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOC(=O)c1[nH]c(C)c(C(=O)NCCC2=CCCCC2)c1C,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=S(=O)(Nc1nc2ccccc2nc1NCCN1CCOCC1)c1cccc(Cl)c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CSc1nc2n(-c3ccccc3)[nH]cc-2c(=O)n1)c1ccc(Cl)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCCn1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cn1c(SC2=CS(=O)(=O)c3ccccc32)nc2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+N#Cc1c(NC(=O)c2nc3ncccn3n2)sc2c1CCCCC2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=c1c2oc3ccccc3c2[nH]c(=S)n1-c1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC1(C)CC(=O)c2cnc(NC(=O)CSc3nc4ccccc4o3)nc2C1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Nc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)s1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1Cl)c1ccco1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCCc1ccccn1)c1n[nH]c(=O)c2ccccc12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=c1c2c([nH]c3ccccc13)CCCCCC2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCN(CC)CC)OCO3,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1(C)OC(=O)C2(Cc3ccccc3N3CCCCC32)C(=O)O1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Cc1cccs1)NCc1cn2ccccc2n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc3c(c2)OCCO3)no1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1cccnc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc2n(c1)CCn1c(C)ccc1-2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC1CCC(NC(=O)C2c3ccccc3C(=O)N2CCCN2CCOCC2)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+FC(F)(F)c1nc2nncn2c2c1CCCCC2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+C=CCN1C(=O)CSc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(/C=C/c1cccs1)NC(=S)NNC(=O)Cc1cccs1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NC)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(c1ccc(Cl)cc1)N1CCC(c2nc(-c3cccs3)no2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1(C)CCCC2=C1CC1C(=O)N(c3ccccc3)C(=O)C1C2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NC1CCCCC1)N1CCCc2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(C(CC(=O)Nc2nccs2)n2cccc2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCC3COc4ccccc4O3)cc2)n1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccccc1CSCC(=O)NC(=O)NCc1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(c1ccc(Cl)cc1Cl)C1(n2cncn2)Oc2ccccc2C1O,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc2c(c1)c1c3n2CCN(C(=O)CN2CCN(C)CC2)C3CCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1ccon1)c1cc2c(s1)CCCC2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1(C)CCCC2=C1CC1C(=O)N(O)C(=O)C1C2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(c1sc2ccccc2c1Cl)N1CCC2(CC1)OCCO2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1nnc(C2COc3ccccc3O2)o1)Nc1nccs1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccccc1C(=O)NCCNC1=NS(=O)(=O)c2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1sc2nc(SCC(=O)NCc3cccs3)[nH]c(=O)c2c1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+OC(CN(c1ccccc1)c1ccccc1)Cn1cnc2ccccc21,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1OC(Nc2ccc3c(c2)OCO3)c2ccccc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1sc2ncnc(OCC(=O)NCc3cccs3)c2c1C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccc(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCOCC4)cc32)c(OC)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)no1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Nc1n[nH]c(-c2ccccc2)c1-c1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(NCn1ccc(=O)[nH]c1=S)c1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+c1ccc(-c2ccc(-c3ccccn3)nn2)nc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(C)n2c(SCc3cccs3)nnc2n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(C)(C)c1ccc(S(=O)(=O)n2c(CN3CCOCC3)nc3ccccc32)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NC1CCCCC1)C1CCCN(S(=O)(=O)c2cccs2)C1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCCC3,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1CCN(CCNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)CCC2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)o2)C2=C(CC(c3ccc(N(C)C)cc3)CC2=O)N1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc(S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)Nc2ccccc2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+c1ccc(-c2cnnc(SCc3cn4cccnc4n3)n2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CSc1nncs1)NCCCc1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1noc(C)c1COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1cc(OC)nc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)n1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=S1(=O)CCN2C(c3ccc4c(c3)CCCC4)=CSC2=N1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=S(=O)(c1ccc(-c2nc3ccccc3s2)cc1)N1CCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(COC(=O)c1cncc(Br)c1)NCCC1=CCCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(-c2cc3ccccc3n2CC(O)Cn2nc(C)cc2C)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(O)cc3)c3cc(C)cc1c32,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CCC(=O)c1cccs1)Nc1nnc(C2CC2)s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(O)C1CCCCC1C(=O)NCCc1ccncc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Nc1nc2c(s1)CCCC2)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C1C=C(NCc2ccco2)CC(c2ccc(Cl)cc2)C1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=c1c2cn[nH]c2nc(SCc2ccc3c(c2)OCCO3)n1-c1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CSc1nnnn1C1CCCCC1)Nc1ccc2c(c1)OCO2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1nnc(NC(=O)c2ccc3ccccc3c2)o1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(C)(C)c1csc(NC(=O)Cn2cnc3ccccc3c2=O)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+OC(COc1ccc(OCc2ccccc2)cc1)CN1CCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC12CCC(C(=O)NCC3CCCO3)(OC1=O)C2(C)C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CSc1nnc(-c2csc3c2CCCC3)o1)Nc1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1nnnn1C1CCCCC1)NCCc1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2)cc1OC,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(O)COc1ccc(C(=O)Cc2ccc3c(c2)OCCCO3)c(O)c1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NCc1cn2ccsc2n1)c1cccs1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)Nc1ccc2c(CN3C(=O)NC4(CCCC4)C3=O)cc(=O)oc2c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Nc1nc2c(s1)CCc1c-2cnn1-c1ccccc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1-c1cccc(C)c1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(C(=O)N2CCCN(C)CC2)cc1S(=O)(=O)N1CCCc2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COC(=O)C(C)(C)C1c2cc(Br)ccc2OC(=O)C1C(=O)c1ccco1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1ccon1)c1csc2c1CCCC2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)N1CCc3ccccc31)n2C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(=O)oc2cc(OCC(=O)N3CCCC(C)C3)ccc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)o1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+C/C(NCc1cccnc1)=C(\C#N)C(=O)NCc1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC1=Nn2c(nc(-c3ccccc3)c2-c2ccccc2)N(CC(N)=O)C(=O)C1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1nnc(-c2ccc(Cl)s2)o1)C1CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C1C2=C(Nc3ccccc3SC2c2ccco2)c2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CCCC(=O)N1CCc2ccccc21)N1CCc2ccccc21,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1cc2c(cc1NC(=O)CSc1nnc(Cc3cccs3)n1C)oc1ccccc12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Cn1cnc2ccccc21)NC(c1ccccc1)c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1csc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC/N=C1\Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1nccs1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1nn(-c2ccccc2)c2sc(C(=O)OCn3nnc4ccccc4c3=O)cc12,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCc3ccccc32)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC1=Nc2ccccc2N=C(NC(=O)CSc2nnnn2-c2ccccc2)C1c1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COC(=O)c1c(C(=O)OC)c2n(c1C)Cc1ccccc1C2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Oc1ccc(-c2ccccc2)cc1)N1CCOCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)c1cc(CC)sc1NC(=O)Cc1ccsc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=S1(=O)CCN2C(c3ccc4c(c3)CCCC4)=CSC2=N1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NCCc1c[nH]c2ccccc12)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C1OCc2cc(NC(=O)C3COc4ccccc4O3)ccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COCCNC(=O)C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+N#Cc1c(NC(=O)c2cccnc2)sc2c1CCC2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(Oc2nnc(-c3ccccc3)cc2C#N)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(-c2cc3ccccc3n2CC(O)Cn2nc(C)cc2C)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CC1CCCO1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1/C(=C\NCCCN2CCOCC2)c2ccccc2C(=O)N1Cc1ccccc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(COc1ccccc1O)c1cccs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(C1CC(=O)N(C2CCCC2)C1)N1CCN(c2ccc(F)cc2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2s1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)c1cccc(NC(=O)c2cnc3ccccc3n2)c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc2c(c1)OCO2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCNc1nc(N)c(C(=O)c2ccc(Cl)s2)s1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1c(/N=C/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NCc1cccnc1)c1ccc(COc2cccc3ccccc23)o1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C1CC(c2ccncc2)c2cc3c(cc2N1)OCO3,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NC2CCCCC2)o1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC1(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)CC1(Cl)Cl,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+N#Cc1cc2cc3c(cc2nc1N1CCCCC1)OCCO3,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cn1ccnc1SCc1cc(=O)[nH]c2ccccc12,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+N#Cc1cnc2c(/N=N/c3ccccc3Cl)c(N)nn2c1-c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccc2c(c1)OCO2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CCC(=O)N1CCc2ccccc21)Nc1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCN(CC(=O)Nc1ccc2c(c1)OCCO2)c1nc(-c2cccnc2)nc2ccccc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1N(CN2CCOCC2)c2ccccc2C1(O)c1c[nH]c2ccccc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1c(C)n(C(=O)CSc2nccn2C)c2ccccc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1csc2nc3ccccc3c(=O)n12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CCc1c[nH]c2ccccc12)NCC1CCCO1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)c1ccccn1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1cc(SC#N)ccc1N/C=C1\C(=O)N(c2cccc3ccccc23)N=C1C,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+c1ccc2c(c1)OCC(CNC1=NCCCCC1)O2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ccccc2n1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=c1[nH][nH]c(=O)c2c(NS(=O)(=O)c3ccccc3)cccc12,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COC(=O)c1sccc1NC(=O)c1csc(C)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(C(C)=O)cc4)nnc3c2c1-c1ccc(OC)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1c(NC(=O)CSc2ccccc2C(=O)Nc2cccnc2)c(=O)n(-c2ccccc2)n1C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1cccc(NC(=O)C(C#N)Cc2ccncc2)c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cccc(C)c1OCCOCCN1CCN(C)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(-c2ccco2)c1C(=O)NCc1ccco1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)n(-c2ccccc2)n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1c(C(=O)NCCCN2CCCC2=O)oc2ccccc12,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCN1CCCC1CNC(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOc1ccc(Cc2nc(-c3nonc3N)no2)cc1OCC,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COn1c(-c2ccccc2)nc2c1CCc1c-2no[n+]1[O-],"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cn1c(=O)c2c(-c3ccccc3)n3c4ccccc4ncc3c2n(C)c1=O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOc1cccc(NC(=O)C(Cc2cccs2)c2nn[nH]n2)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=S(=O)(NCc1cccnc1)c1cccc2cccnc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cn1cc(Cl)c(C(=O)NC2CCCCCC2)n1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cc(Nc2nc3ccccc3[nH]c2=O)n(-c2ccccc2)n1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CN1CCN(Cc2nc(N)nc(Nc3ccc4c(c3)OCCO4)n2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1c(C(=O)NCC2CCCO2)oc2ccc(S(=O)(=O)N3CCCC3)cc12,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCc1nnc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)s1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cc(N2CCC(C)CC2)nc2ccc(N3C(=O)CCC3=O)cc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC(Nc1ccc2c(c1)nc(CO)n2C)=C1C(=O)CC(C)(C)CC1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NC1CCCC1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+N#CC1=C(N)SC(C(=O)C23CC4CC(CC(C4)C2)C3)C1c1ccncc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+c1cncc(-c2cccnc2)c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C1CCCC2=C1C1(CCCCC1)N=C(Nc1nc3ccccc3s1)N2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)n1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCN(CC)c1ccc(-c2nn3c(-c4n[nH]c5c4CCC5)nnc3s2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COCc1cc(C)n(CC(=O)NC(C)c2ccccc2)c(=O)c1C#N,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)c1c(NC(=O)CSc2nnc(CN3CCOCC3)n2C)sc2c1CCCC2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=NC1=C(NO)CC2(C/C1=N\O)OCCO2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=c1[nH]c2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc2[nH]c1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+c1ccc2c(-c3nc4ncccc4o3)cccc2c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC1=CS/C(=C(/C#N)C(=O)N2CCOCC2)N1c1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1c(Cl)ccc2c1NC(=O)C21NC(CCC(N)=O)C2C(=O)N(c3ccc(F)cc3)C(=O)C21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NCc1ccccc1)c1ccc(OC2CSC2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CN1CCCc2cc(C#N)c(=O)[nH]c21,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CCC(=O)c1cccs1)NCc1ccncc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CSc1nnc2scc(-c3ccccc3)n12)NCC1CCCO1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(N/N=C/C1CC2CCC1C2)c1ccc(Br)o1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+c1csc(Cc2nc3ccccc3[nH]2)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1ccc(CCC(=O)N2CCCC2)cc1)c1ncn[nH]1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+S=C(NC1CCCC1)N1CCOCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=S(=O)(c1ccccc1S(=O)(=O)N1CCCCC1)N1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)Nc3nc(C)cs3)C(C)C)ccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1n[nH]c(SCC(=O)N2CCCc3ccccc32)nc1=O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1nc2c(C(=O)NCCC3=CCCCC3)c[nH]n2c(=O)c1Cl,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NCCCN1CCCC1=O)c1cccs1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(c1ccccn1)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCN(C(=O)CSc1nnc(-c2ccncc2)n1C)C1CCS(=O)(=O)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1(C)CC2(CCCN3C(=O)CSC32)CCS1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(C2=NCC(CSc3nnc(-c4ccc5c(c4)OCO5)o3)S2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)C(=O)C3CCCO3)cc2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3cc4ccccc4o3)cc12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CSc1nc2ccccc2o1)NCc1n[nH]c(=O)c2ccccc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(C1CC1)n1cc(C(=S)N2CCOCC2)c2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+c1coc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CCn1cccc1)NC1CCCc2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CN1CCN(C(=O)c2ccc(C3SCC(=O)N3Cc3ccco3)cc2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NCCc1ccccc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=c1cc(CSc2nnnn2-c2ccccc2)nc2nc[nH]n12,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCC(C)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(NC(=O)CC23CC4CC(C2)CC(CC(=O)Nc2cc(C)on2)(C4)C3)no1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+c1ncn(CCOCCOc2ccc3c(c2)CCC3)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(c1ccccc1C(=O)N(c1ccccc1)c1ccccc1)N1CCCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cn1c2c(c(=O)n(C)c1=O)CN(CCCN1CCOCC1)CN2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1nn(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(=O)c2ccccc12,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1nc2c(C(=O)NCCc3ccccc3)c[nH]n2c(=O)c1Cl,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC1Cc2ccccc2N1C(=O)CCn1c(=O)sc2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CN1CSC2=C(C#N)C(c3cccc(OCc4ccccc4)c3)CC(=O)N2C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+OCCC1CN(Cc2cnn(-c3ccc(F)cc3)c2)CCN1Cc1ccsc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccnc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+c1ccc(-c2ccc(-c3nc(-c4ccncc4)no3)cc2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(CCN(Cc2cc3cc(C)cc(C)c3nc2Cl)C(=O)C2CC2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1nonc1NCn1nc(C)cc1C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Cn1c(C(=O)NCc2ccco2)cc2sccc21)c1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1cc2c(cc1OC)-c1nnc(-c3cccs3)n1C(C)(C)C2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CS(=O)(=O)Nc1ccc(C(=O)NCCSC2CCCCC2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1cc(C(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc(OC)c1OC,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(CCc2ccccc2)nn1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1cccc(-c2nn(C)c3sc(C(=O)NCc4ccccn4)cc23)c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCc1ccc(S(=O)(=O)NCc2csc(C)n2)s1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(OCc1nnc(-c2ccccc2)o1)C1=COCCO1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCN1C(=O)/C(=C\N2CCCc3ccccc32)SC1=S,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1cc2ccccc2cc1C(=O)Nc1cccnc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COC(=O)c1c(CSc2ccc(C)c(C)c2)noc1C(=O)NCc1ccc(OC)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COC(=O)C1CCN(C(=O)COc2cc3sc(C)nc3c3sccc23)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(C)(C)c1nnc(NN/C=C2\C=C(Br)C=CC2=O)n(N)c1=O,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COC(=O)c1cn(NC(=O)CC2CCCCC2)c(=O)c2ccccc12,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1c(NC(=O)C(C#N)=C2CCCCC2)c(=O)n(-c2ccccc2)n1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NCc1ccccn1)C1CCC(=O)N1C1CCCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)N1CCC(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccccc1COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccn2cc(-c3cccc(NC(=O)c4ccccc4)c3)nc2c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2-c1ccccn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ncccc12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1CC1CCCO1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCc2ccccc21,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(CCn2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1OC,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=[N+]([O-])c1ccc(CSc2nnc(SCc3ccccc3)s2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cn1cnc([N+](=O)[O-])c1Oc1cccc2ccccc12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc2c(-c3nc(-c4ccncc4)no3)cccc2c1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1ncnc2nc[nH]c12)NCCc1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+C/C(=N\NC(=O)c1nn(C)cc1Br)c1cccc(NC(=O)C2CCCC2)c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccc2c(c1)[nH]c1c(=O)n(CC3CCCO3)cnc12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Nc1nonc1C(=O)N1CCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCC1(c2ccccc2)C(=O)NCNC1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NC(c1ccccc1)c1ccccc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(Nc1ccc2c(c1)OCO2)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C2C(=O)C(C(=O)c3ccc(Cl)cc3)C(=O)CC2(C)C)on1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1c(C#N)c2ncn(CCCN(C)C)c(=O)c2n1-c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=c1oc2ccccc2cc1-c1cn2cccnc2n1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CSC2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+NC(=O)C1CCN(C(=S)c2cccs2)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccccc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc2nnc(SCc3ccccc3)n2c(N)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1cccc(-c2csc(N3CCN(Cc4ccccc4)CC3)n2)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCc1ccc(F)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NC1CCCCC1)N1CCN(c2ncccn2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COC(=O)c1ccc2c(c1)S(=O)(=O)N=C(NCc1ccco1)S2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1OC,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc(-c2nnc(CSc3nnc4c5c(C)c(C)sc5nc(C(C)C)n34)o2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NNC(=O)C1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1ccsc1C(=O)OCC(=O)Nc1sccc1C(N)=O,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1noc(C)c1COC(=O)c1ccc2c(c1)OCO2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc(OC)c(NC(=O)Nc2cccc(Cn3cccn3)c2)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc3c(c2)OCO3)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(N(CC(=O)NN=C2CCCC2)S(=O)(=O)c2ccccc2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC1=C/C(=N/NC(=O)c2ccccc2)C=CC1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(C(=O)OCc1nnc(-c2ccccc2)o1)N1C(=O)c2ccccc2C1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COC(=O)c1ccc(Cn2nnc3ccccc3c2=O)o1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cnc(C(=O)OCC(=O)NC(C)CCc2ccccc2)cn1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc(-n2c(-c3ccco3)nnc2N2CCOCC2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1nc(C)c(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1(C)Cc2c(sc3c2C(=O)NC(c2cccnc2)N3)CO1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1nnc(SCCCN2C(=O)c3ccccc3C2=O)o1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cc(NCc2ccco2)n2ncnc2n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nc(CC(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC(C)(Cl)C1Cc2cc3ccc(=O)oc3cc2O1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCOCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Nc1cccc2cccc(NC(=O)c3ccco3)c12)c1ccco1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1COc2ccccc2O1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cc(C)n2c(SCc3cccs3)nnc2n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCCCn1c(SCC(=O)NCc2ccco2)nc2ccc(N3CCOCC3)cc2c1=O,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1c(-c2ccccc2)cnc1SCc1nc(=O)c2ccccc2[nH]1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCn1cc(C(=O)NCc2cccs2)c(=O)c2ccc(C)nc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnc2n(c1=O)CCS2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc(C(=O)c2cc(C)sc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(Cn1c(=O)sc2ccccc21)NCc1ccccn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+c1ccc(-n2c(-c3ccco3)nnc2N2CCOCC2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+[O-][n+]1onc2c1CCc1nnc(-c3ccccc3)cc1-2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+c1csc(-c2nnc(N3CCOCC3)c3ccccc23)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CN1CC(=O)N=C1NC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)sc1-c1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc(N(CC(O)COCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccccc2O)nc1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(OC1CCOC1=O)c1ccc2ccccc2n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=c1[nH]c2cc(Cl)ccc2n1-c1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC1Cc2ccccc2N1C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NC(Cc1ccccc1)C(=O)OCC(=O)N1CCc2ccccc21)c1ccco1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1nc2ncnn2c(N2CCN(C(=O)c3cccc(F)c3)CC2)c1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cn1c(=O)c2[nH]c(NCC3CCCO3)nc2n(-c2ccccc2)c1=O,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCCCCC3)ccc21,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C)c1N1CCCC1=O,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COc1ccc(/C=N/Nc2nonc2N)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CN1C(=O)CSC1=O)Nc1ccccc1N1CCOCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=S1(=O)N=C2CCCCCN2C(c2ccncc2)N1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1c(SCC(N)=O)nnc1C1CCN(C(=O)NCc2ccccc2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+C1CCCCCC2(CCCCC1)OCC(CN1CCOCC1)O2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=c1cc(CSc2nnnn2-c2ccccc2)nc2nc[nH]n12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1c(NC(=O)CN2C(=O)c3cccc4cccc2c34)c(=O)n(-c2ccccc2)n1C,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)n(-c2ccccn2)n1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)NCC1CCCO1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1c(/N=C/c2cc3c(cc2Cl)OCO3)c(=O)n(-c2ccccc2)n1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NCc3ccccc3)cc2)no1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(=O)nc(S/C=C/c2ccccc2)[nH]1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCn1c(SCC(=O)n2nc(C)cc2C)nnc1-c1ccc2c(c1)OCO2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CCc1ccccc1)Nc1ccc(NC(=O)C2CC2)nc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCC(C)N(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC1(C)NC(=O)N(CC(O)COc2ccccc2-c2ccccc2)C1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)Nc3cc(C)on3)n2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1CC1CCCO1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1ccc(/N=C2/S/C(=C\c3cn(CC(=O)O)c4ccccc34)C(=O)N2C)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc(-c2nnc(N3CCOCC3)nc2-c2ccccc2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc(S(=O)(=O)NN/C=C2\C=C([N+](=O)[O-])C=CC2=O)cc1[N+](=O)[O-],"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=c1n(-c2ccccc2)c(=O)n2n1CCCC2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=S(=O)(c1ccc2oc(SCc3cn4ccsc4n3)nc2c1)N1CCOCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1occc1C(=O)Nc1cc(=O)n(C)c(=O)n1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(c1cc2ncc(Br)cn2n1)N1CCOCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1c(C)n(C(=O)CSc2nccn2C)c2ccccc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1CCC(=O)N1c1ccc(CSc2nnnn2C2CCCCC2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccccc1CNS(=O)(=O)c1c(C)noc1C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(OC1CN2CCC1CC2)C12CC3CC(CC(C3)C1)C2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3ccccn3)CC2)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1noc(C)c1C(=O)NCCCc1ccccc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CN1C(=O)NC2(CCSC2)C1=O)N1CCN(c2ccc(F)cc2)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Nc1nnc(-c2ccccc2Cl)o1)c1cccnc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCc1nnc(NC(=O)CN2CCN(c3nc(-c4ccccc4)cs3)CC2)s1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(/C=N/c2oc(-c3ccccc3)cc2C#N)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C1CNC(=O)c2c(nc3n2CCC3)N1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCCCN1CCCC1=O)c1ccc2c(c1)OCO2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NCC1CCCO1)C1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Brc1ccc(-c2cnc3n2CCCC3)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCCn1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2ccccc21,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NCc1ccco1)c1cc2ccccc2c(=O)o1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Cn1c(C(=O)N2CCN(C3CCCC3)CC2)cc2sccc21)c1ccccc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(N2Cc3cccc(C(=O)NC(C)CCc4ccco4)c3C2=O)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C1CNC(c2cccs2)=c2c3c(sc2=N1)CCCC3,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Fc1cccc(Cc2noc(CN3CCSCC3)n2)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)C1=C(c2ccccc2)NC(SC)=C(C#N)C1c1ccco1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1/C(=C\c2ccccc2)CCc2c1[nH]c1ccccc21,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=c1nc(NCc2ccccc2)[nH]c2c1CCC2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)N1CCC(NC(=O)c2cnn3ccccc23)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCCc1cc(=O)n2[nH]c(NCc3cccs3)nc2n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOc1ccc(C(=O)NC2CCN(C(=O)N3CCCC3)CC2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cn1c(SCc2cccnc2)nc2cccnc21,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+NC(=O)C1CC(O)CN1c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(OCCNC(=O)c1cc2ccccc2oc1=O)c1cccnc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cn1cnnc1SC(C(=O)c1ccccc1)c1ccccc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CN(CC(=O)N1CC=C(c2ccccc2)CC1)S(=O)(=O)c1cnc[nH]1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCCC3)cc12)C1CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC(NC(=O)CSc1ccccc1C(=O)O)C1CC2CCC1C2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCC(C)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+C/C(=C\c1ccccc1)C(=O)n1nnc2ccccc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCc1cc2c(=O)c(-n3cnc4ccccc43)coc2cc1O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=c1cc(CN2CCC3(CC2)OCCO3)c2c(ccc3ccccc32)o1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1nn(C)c(C)c1S(=O)(=O)NCc1cccs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCc3ccco3)ccc21,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(N1CCOCC1)N(CCN1CCOCC1)Cc1cccc(Cl)c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+c1ccc2c(c1)OCC(CNC1=NCCCCC1)O2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Nn1cc(-c2ccccc2)nc1SCC(=O)NC1CCS(=O)(=O)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccccc1CN1CCN(CC(=O)NCc2ccc3c(c2)OCO3)C1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCc1cccs1)C1CCN(c2nc3ccccc3o2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC1(C)CC(=O)c2cc(OCC(=O)NCc3cccnc3)ccc2O1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)o1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1cc2c(cc1NC(=O)COC(=O)Cn1cnc3ccccc31)oc1ccccc12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(CC(=O)N2CCOCC2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC1(CC(=O)O)C(=O)N=C2C=CC=CN21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+C=CCn1c(SCc2csc(C)n2)nc2sc3c(c2c1=O)CCCC3,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1nc2ccccc2[nH]1)C1CCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCc1nnc(NC(=O)c2ccc(S(=O)(=O)NC3CCCCC3)cc2)s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=c1cccc2n1CC1CC2CN(Cc2ccc3c(c2)OCO3)C1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOC(=O)c1c(C)[nH]c(C(=O)OCc2c(C)noc2C)c1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCC(C)(C)NC(=O)CN(CCc1cccc(C)c1)C(=O)c1csnn1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(-n2c(C)cc(C(=O)Cn3c(NCCO)nc4ccccc43)c2C)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1[nH]n(-c2nc(=O)cc(-c3ccccc3F)[nH]2)c(=O)c1CCO,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+C=CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCN(C)C3,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C1CN(C(=O)CCN2CCOCC2)C(c2ccccc2)c2cc(Br)ccc2N1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(c1ccccc1)c1ccc(Oc2ncccn2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCN(CC)S(=O)(=O)c1ccc2nc(COC(=O)c3n[nH]c4ccccc34)[nH]c2c1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+c1ccc2c(c1)Cn1nnnc1-2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=S1(=O)NC2CCCCCN2c2ccc(F)cc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCC(Sc1ncccc1C(=O)O)C(=O)N1CCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1noc(C)c1CN1C(=O)NC2(CCc3ccccc3C2)C1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+c1cnc(-c2noc(CN3CCN(C4C5CC6CC(C5)CC4C6)CC3)n2)cn1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)C(C#N)=C2Nc3ccccc3N2)c1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COC(=O)c1cc(Br)c(=O)n(-c2nccs2)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1)Nc1nccs1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CCSc1ccccc1)NCCN1CCOCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1ccc2c(c1)sc1nc(-c3ccccc3)cn12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1c2ccccc2CCc2ccccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2c(c1)COC2=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1noc(C)c1COc1cccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=S(=O)(NCCN1CCCC1)c1cccc2cccnc12,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCN1CCN(c2ccccc2)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=c1c2ccccc2nc(-c2ccco2)n1Cc1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NC1CCCC1)NS(=O)(=O)c1ccccc1Cl,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CN1CCN(C(=O)c2ccccc2NC(=O)c2cccs2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1=C(C(=O)NCc2ccccc2)C(c2cccnc2)N2NC=NC2=N1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1noc(C)c1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Nc1nc(COc2ccccc2)cs1)C12CC3CC(CC(C3)C1)C2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)CCC(=O)O)o1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(Cn1c(-c2ccccc2)noc1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1ccc(OCC(=O)NNC(=O)CCC(=O)NCc2ccccc2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+N=c1c2c3c(sc2nc2n1CCCCC2)CCCCC3,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)NCc2ccco2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(NC1CCCCC1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(/C=C\c1ccco1)Nc1nc(-c2ccc3ccccc3c2)cs1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(=O)Oc1ccc2oc(C)c(C(=O)N3CCOCC3)c2c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC1(C)CC(=O)C2(CC3=C(CC(C)(C)CC3=O)O2)C(=O)C1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CSc1n[nH]c(NC2=CC(=O)CCC2)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(C2C(C(=O)N3CCCCC3)CC(=O)N2c2ccc(OC)cc2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+S=C(NCc1ccccc1)N1CCCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CCCC(=O)NCC1CCCO1)NCC1CCCO1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1c(=O)cc(OCCCC(=O)N2CCN(c3ccccn3)CC2)c2ccccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1cc(C(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc(OC)c1OC,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(=O)oc2cc(OCCSCCN3CCOCC3)ccc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+c1ccc(-n2nnnc2SCCCSc2nc3ccccc3s2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+c1coc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)N1CCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Clc1ccc(Cn2ncc3c(NCc4cccnc4)ncnc32)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+OC(COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccccn2)CC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NCCCN1CCCCCC1)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(C)nc(Nc2nc(C)c3cc4c(cc3n2)OCO4)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(-c2nn3c(C)nnc3s2)cc1NCc1c(F)cccc1Cl,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)N1CCN(C(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(C)n(-c2nnc3n2N=C(c2ccccc2)CS3)n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2ccc3c(c2)OCO3)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccs1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC1(C)Cc2c(sc3c2C(=O)N(c2ccccc2)C2=NCCCN23)CO1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccs3)n2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC(=O)c1cccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2ccncc2)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(=O)C2CC(=O)NCc1cccc(Cl)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1cc(C(=O)Nc2nnc(CC(=O)N3CCOCC3)s2)cc(OC)c1OC,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc2)n1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCCc1noc(-c2ccc(-c3ccccc3)cc2)n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1noc(C)c1COC(=O)c1ccc2c(c1)OCO2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CCS(=O)(=O)Cc1ccccc1)NC1CCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1cc(C)c2nc(N3CCC(C(=O)N4CCCC4)CC3)sc2c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1nccs1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C1C=C(NC2CC2)C2(CCCCC2)O1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(COc1cnc2ccccc2n1)NCCC1=CCCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)C1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C1CN(Cc2ccccc2)/C(=N/Cc2ccco2)S1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Nc1nc(NCc2ccccc2)nc(-c2ccccc2)n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)c1c(C)n(C)c2ccc(O)c(CN3CCN(C)CC3)c12,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+NS(=O)(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(C2CCCC2)s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc(OCCOc2nc3ccccc3nc2N2CCOCC2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+C/C(NCCc1ccccc1)=C1/C(=O)CSC1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=S1(=O)N=C(NC2CCCCCC2)c2ccccc21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1sc(Nc2ccc([N+](=O)[O-])cc2)nc1-c1c(C)n(C)n(-c2ccccc2)c1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1cccnc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(COC(=O)c1cncc(Br)c1)NCCC1=CCCCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCN1C(C#N)=C(C#N)N=C(C)CC1(C)C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)c1sc2ncnc(NCC(c3cccs3)N(C)C)c2c1C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(c1ccc2c(c1)c(=O)oc1ccccc12)N1CCCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COCCN(C(=O)CCC(=O)Nc1cccnc1)C(C(=O)NC1CCCCC1)c1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(Cn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc21)NC1CCCC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1nc2cc(NC(=O)N3c4ccccc4CC3C)ccc2n1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCN(CC)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3nc(C)sc3n2)c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C(=O)NCCCN2CCOCC2)n(-c2ccccc2)n1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cc(=O)oc2cc(OCC(=O)NCCCN3CCOCC3)ccc12,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc2c(c1)N(CCCC(=O)NCc1cccnc1)C(=O)CO2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+N#Cc1ccccc1Sc1ccccc1C(=O)OCc1nnc(-c2ccccc2)o1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(NCc1ccncc1)C(F)(F)C(F)(F)C(=O)NCc1ccncc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1ncnc2ccccc12)N1CCN(c2ccccc2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCCC3)cc2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COCCn1c(C)cc(C(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1csc(OCc2ccc(C#N)cc2)n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COC(=O)C1CCN(C(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cn1c(=O)c2c(nc(NN=C3CCCCC3)n2C)n(C)c1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(c1ccc2c(c1)[nH]c(=S)n1c3ccccc3nc21)N1CCN(c2ncccn2)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccncc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+N#C/C(=C/c1ccncc1)c1nc2ccccc2s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1cc(OC)c(C2=NOC(C(=O)Nc3c(C)nn(CC(=O)N4CCCC4)c3C)C2)cc1Cl,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1cc(C2CC(=O)N(CC(=O)NCc3ccco3)c3ccccc3S2)cc(OC)c1OC,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(CN1CCOCC1)OC(=O)C(C)(c1ccccc1)c1ccccc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Cc1cccs1)NCc1ccco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCc1ccncc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1cc(OC)nc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NCc1cccs1)C(Cc1ccccc1)NS(=O)(=O)c1cccs1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COC(=O)c1ccsc1NC(=O)CSc1nnnn1Cc1ccccc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1noc(C)c1COC(=O)c1ccccc1Sc1ccccc1C#N,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1nnc(-c2ccccn2)n1Cc1ccccc1)N1CCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cn1c(SCC(=O)Nc2ccc3cn[nH]c3c2)nnc1-c1cnccn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+c1ccc2c(NCC3CCCO3)nc(-c3ccncc3)nc2c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOc1ccccc1N1CSC2=C(C#N)C(c3c(OC)ccc4ccccc34)CC(=O)N2C1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1nnc(-c2ccccc2Cl)o1)c1cccnc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+N#Cc1c2n(c(=O)[nH]c1=O)CCCCC2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(OC)c(CCNC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=c1nc(NCc2ccccc2)[nH]c2c1CCC2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCOCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)SC2=S)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(-c2csc(NC(=O)c3cc4ccccc4o3)n2)c(C)n1C,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1nn(Cc2ccc(C(=O)Nc3nccs3)cc2)c(C)c1Cl,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(NC(=O)N(Cc2ccc(C)cc2)Cc2ccccn2)c(OC)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC1(C)NC(=O)N(CC(O)COc2ccccc2C(=O)N2CCCCC2)C1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Clc1ccc(SCCn2ccnc2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(NCc1ccco1)c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1nc2ccc(NC(=O)Cc3ccc4c(c3)OCCO4)cc2s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCCc2ccccc2)C3C1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1nc2nc(Cc3ccccc3)[nH]n2c(=O)c1Cc1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCCn1c(N)c(C(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(C)c1=O,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1cccs1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=S1(=O)CCN2C(c3ccc4c(c3)CCCC4)=CSC2=N1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(c1cccs1)N1CCC(c2nc3ccccc3s2)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Nc1cccc2nsnc12)c1ccc(-c2cccc(Cl)c2)o1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)CSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(OC1CCOC1=O)c1ccc(-c2nc3ccccc3s2)s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Nc1cccc2ncccc12)c1cccnc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(C1CC1)n1cc(C(=S)N2CCOCC2)c2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cn1nnnc1SCC(=O)NC1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1cc2ccccc2cc1C(=O)OCC(=O)N1CCOCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC(C)(C)c1csc(NC(=O)Cn2cnc3ccccc3c2=O)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1cc(C(=O)Nc2nnc(CC(=O)N3CCOCC3)s2)cc(OC)c1OC,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NC1c2ccccc2-c2ccccc21)N1CCOCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+c1ccn2cc(CSc3nnc4ccccn34)nc2c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cccnc1NC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ncccc1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCn1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2c1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CSc1nc2ccc(NC(=O)C3CCCO3)cc2s1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NCc1ccco1)c1nc2ccccc2s1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Nc1ccc2c(c1)ncn2C1CCCCC1)c1ccco1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+C=CCn1c(C)cc(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)c1sc(NC(=S)n2cc(C)cn2)c(C(=O)OCC)c1C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C1CCC(C(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCC2)N1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCCC3)cc12)C1CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1cc(C(=O)Nc2nc3ccccc3s2)ccc1OCc1c(C)noc1C,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CSc1nnnn1-c1ccc2c(c1)CCC2)NCc1cccs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CN(CCOCCOc1ccc2ccccc2c1)Cc1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(/C=C2/CC/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1C2C3C=CC(C3)C2C(=O)N1c1ccncc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1c(CCC#N)c(N2CCCCC2)n2c(nc3ccccc32)c1C#N,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CS(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CCCn1c(=S)[nH]c2ccccc2c1=O)NC1CCCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccccc1OCCCn1cc(C(=O)c2ccco2)c2ccccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(Cc1cccs1)Nc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CCNS(=O)(=O)c1cccc2nsnc12)Nc1ccc2c(c1)OCCO2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1noc(C)c1COC(=O)CCc1nc2ccccc2s1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(-n2nncc2C(C)(C)C)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NCc1cn2ccccc2n1)c1cccs1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc(-c2nc(CN3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)o2)cc1OC,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC1C/C(=N\NC(=O)c2cccs2)CC(C)(C)C1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCC(C)NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc(Nc2oc(C)nc2C#N)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)c1cc2nc(Nc3ccc(OC)cc3)sc2s1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1noc(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C(C)C)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+S=C(Nc1ccccn1)c1ccccn1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccc(C2C(=O)N(CCc3ccccc3)CC(=O)N2C2CCCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc(-n2nc3c(c2NC(=O)c2cccs2)CSC3)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C1C=C(OCc2ccccc2)CN1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CCS(=O)(=O)c1ccc(Cl)cc1)OCC(=O)N1CCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCC5)CC4)cc13)CCCCC2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1C1CCCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CCc1ccccc1)NC(=S)Nc1ccc2c(c1)C(=O)OC2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCCc1[nH]nc2c1C(C1CCCCC1)C(C#N)=C(N)O2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1cc(S(=O)(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)ccc1-n1cnnn1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(c1ccc2c(c1)c(=O)oc1ccccc12)N1CCCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(c1ccc2snnc2c1)N1CCSCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(c1ccco1)N1CCN(C(=O)c2cnn3cccnc23)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCCN1CCCCC1)c1cc2ccccc2[nH]1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COC(=O)/C=C1/SC(N/N=C/c2ccc(N(C)C)cc2)=NC1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cn1c(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2n(C)c1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1)N1CCN(c2ccc(F)cc2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(NC(=O)COC(=O)C2CCCN2C(=O)c2cccs2)no1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CCSc1ccc(F)cc1)Nc1ccc(-n2cnnn2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Nc1ccc(O)cc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(C2CCCC2)s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(Cc3ccccc3)c2CO1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CSc1nc2ccccc2o1)N1CCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=c1nc(-c2cccnc2)[nH]c2ccccc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cn1c(=O)c2c(nc(SCCNS(=O)(=O)c3ccccc3)n2C)n(C)c1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1(C)NC(=O)N(CCOc2ccc3c(c2)CCC3)C1=O,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CN(C)c1nc(N)nc(CSc2nc3cc(Cl)ccc3o2)n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1Cc1cccs1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOc1ccc(Nc2oc(-c3ccco3)nc2C#N)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(OCC(=O)c1ccc[nH]1)c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(CN(C(=O)c2cccs2)c2nccs2)cc1OC,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Nc1nnc(Cc2ccccc2)s1)c1cnccn1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1ccc(-c2nnco2)cc1)c1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(NCC1COc2ccccc2O1)c1ccc(NC(=O)c2ccco2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(N2CCN(c3ccccc3)CC2)nc(NCc2ccccc2)n1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC1=C(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)OCCO1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1occc1C(=O)Nc1cc(=O)n(C)c(=O)n1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1cc(C(=O)N2CCC(c3nc(-c4cccnc4)no3)CC2)cc(OC)c1OC,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCn1c(Cc2cccn2C)nnc1SCC(=O)c1ccc(C)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(-c2nnc(SCC(=O)c3ccc(C)o3)o2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(=O)oc2cc(NC(=O)C3CCCC3)ccc12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1(C)CC(=O)C2=C(C1)OC(c1ccncc1)C(C#N)=C2N,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CN1C(=O)CSC1=O)NCc1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1cccc2sc(N3CCN(c4nc5ccccc5s4)CC3)nc12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cccc(OC)c2)c1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)N1CCC(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nc(-c2ccc(F)cc2)cs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cc(C)c2c(=O)[nH]n(C3CCOC(C)(C)C3)c2n1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(-c2nnc(CSc3nncn3N)o2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCc1ccccc1NC(=O)CN(C)Cc1nc(N)nc(Nc2ccccc2C)n1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COCC(C)n1c(C)cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c1C,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c(CN2CCCCC2)c1O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+C/N=C1/SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CN1CCN(CC(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NCCN3CCCC3)cc2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1cnc2ccccc2c1)c1cccnc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc(N2CN=c3s/c(=C\c4cccnc4)c(=O)n3C2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCc1cc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)n(C)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(C2CCCC2)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(NC(=O)COC(=O)C2CCCN2C(=O)c2cccs2)no1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccccc1N1C(=O)c2ccccc2C1Nc1cccnc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C(=O)NC3CCCCC3)c3ccco3)n2)o1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)NCc1ccco1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CSc1nnc2sc3ccccc3n12)c1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCN1CCN(Cc2ccccc2NC(=O)Nc2ccc(C)cc2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCCNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+c1ccc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)nc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1sc2ncnc(SCC(=O)N3CCCC3)c2c1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+NC(=O)c1oc2ccccc2c1NC(=O)c1nc2ccccc2s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1noc(C)c1CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C1CCC(=O)N1c1ccc(CSc2nnnn2C2CCCCC2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C1CCC(=O)N1c1ccc(CSc2nc3ccccc3[nH]2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1nc2ccccc2nc(C)c1=NOCc1ccc(C#N)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(C)c1csc(CN2CCC(CO)(Cc3ccccc3)CC2)n1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NCCCn1ccnc1)Nc1cccc2ccccc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC1CN(C(=O)c2ccncc2)CC(C)O1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)c1[nH]c(CSc2nnc(-c3ccc(OC)cc3)o2)c(C(=O)OCC)c1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(-c2cc(NC(=O)c3ccncc3)n[nH]2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC1CCN(CCCNC(=O)C2CC(=O)N(C3CCCCCC3)C2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOC(=O)C1C(=O)C(C(=O)OCC)C(c2cccnc2)NC1c1cccnc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc2c(=O)n(C)c(SCC(=O)c3cc4ccccc4o3)nc2s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCc4ccccc4C3)cc12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccnc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCCc1oc2c(c(=O)c1CC)C(=O)CC(C)(C)C2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1ccccn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1ccccc1C(=O)OC1CCOC1=O)c1ccco1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)NC(=O)NCc1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=c1cc(-c2ccccc2)[nH]c2[nH]n(-c3ccccc3)c(=O)c12,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccccc1/C=C1\SC(=O)N(CCC(=O)NNC(=O)c2ccccc2Cl)C1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cc(C(=O)Nc2ccccn2)cs1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Cn1cc2c(n1)CCCC2)NCc1cccs1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccc(N2Cc3ccccc3OC(C)C2=O)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C)CC2)c2cccnc12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(CCN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)cc1OC,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+c1nnc2c3c4c(sc3ncn12)CCCC4,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(-c2nnc(C)c(N3CCOCC3)n2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(-c2nnc(SCC(=O)NC3CCCC3)o2)no1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(CNC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Nc1cc(=O)nc(SCC(=O)NNC(=O)Cc2ccccc2)[nH]1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)c(C)n1-c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(-c2cn3c(=S)[nH]nc3s2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOc1ccc(Nc2oc(-c3ccco3)nc2C#N)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Cn1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1)Nc1ccccc1-n1cccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1ncccn1)N1CCc2ccccc2C1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CSc1nnc2ccccn12)NCc1cccs1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)sc(C)c1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(S(=O)(=O)NC(C(=O)N2CCC3(O)CCCCC3C2)c2ccccc2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1c(NC(=O)C2(c3ccccc3)CCOCC2)c(=O)n(-c2ccccc2)n1C,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCCCNc1nc(N(C)c2ccccc2)nc(-n2ccnc2)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(N2CCN(c3ccc(NC(=O)C4CCCCC4)cc3C#N)CC2)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+N#Cc1c(N)nc(SCC(=O)NC2CCCCC2)c(C#N)c1-c1ccc(Cl)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1nn(-c2ccccc2)c2c1C1(C(=O)N3c4c(cccc41)C(C)CC3(C)C)C(C#N)=C(N)O2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1sc2nc(-c3ccco3)oc(=O)c2c1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)cc1OC,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=S(=O)(c1ccc2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2c1)N1CCCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(C(=O)OCn2nnc3ccccc3c2=O)c(C)o1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccccc1OCC(=O)NCc1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+c1ccc2c(SCc3cn4cccnc4n3)ncnc2c1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(NS(=O)(=O)c2ccc3oc(Nc4ccc5c(c4)OCCO5)nc3c2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+COCc1nnc(NC(=O)c2ccccc2Oc2ccccc2)s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COC(=O)c1sccc1NC(=O)c1cc(C)on1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Nc1nnc(CCC2CCCCC2)s1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCn1c(CCC(=O)Nc2nc3c(s2)CCCC3)nc2cc(S(=O)(=O)N(C)C)ccc21,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CSc1nnc(CNC(=O)c2cccs2)o1)Nc1ccc2c(c1)OCO2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC(C)Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2Cc1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC1(C)CC(=O)C2=C(C1)N=C1N=CNN1C2c1ccccn1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCCCn1c(=N)n(CC(O)COc2ccccc2)c2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Fc1ccc(-c2nnc3ccc(N4CCc5ccccc5C4)nn23)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=S(=O)(c1ccc(Cl)nc1)N1CCCc2ccccc21,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOc1ccccc1OCc1nn2c(COc3ccccc3)nnc2s1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccccc1OCCCn1cc(C(=O)c2ccco2)c2ccccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc2c(c(SCC(=O)N(C)c3ccccc3)n1)C(=O)OC2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc(NC(=S)NCCN(C2CCCCC2)C2CCCC2)cc1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)N1CCN(c2c(NCCN(C)Cc3ccccc3)c(=O)c2=O)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC(c1nnc(SCC(=O)Nc2cccnc2Cl)n1Cc1ccccc1)N(C)C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(CCNC(=O)CCCn2c(SCC#N)nc3ccccc3c2=O)cc1OC,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(OCc2ccccc2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Cc1n[nH]c(=O)c2ccccc12)OCC(=O)c1ccc2c(c1)OCCO2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+C=CCSc1nnc(NC(=O)CSc2nnc(C)s2)s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(NC(=O)CSc2nnc(-c3ccco3)o2)no1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOc1ccccc1N1CCN(C(=O)c2cc[n+]([O-])cc2)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc2ncccc2c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(=O)c(C(=O)O)cn1Nc1ccc(Cl)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+c1cnc(Oc2ccc(-c3nnco3)cc2)cn1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OCc1c(C)no[n+]1[O-],"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cn1ccnc1SCC(=O)N(C1CCCCC1)C1CCCCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2nsnc2c1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1(C)CN=C(N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)S1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3)ns2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CN1CC(=O)N(C)c2nc(Br)n(C)c2C1=O,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCc1cc2c(-c3ccccc3)cc(=O)oc2c(CN2CCOCC2)c1O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CN(CC1CCCO1)C(=O)CNS(=O)(=O)c1ccc(Cl)cc1)NCCc1ccccc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Nc1ncn(C(=O)c2ccco2)n1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=c1c2cccnc2[nH]c(=S)n1CCC1=CCCCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cccc(NC(=O)C2c3ccccc3C(=O)N3CCc4ccccc4C23)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(NC(=S)NCCC1=CCCCC1)c1ccccc1Br,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCN3CCCC3)ccc2N2CCCCC2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CCc1nnc(COc2ccccc2)o1)NCc1ccc(Cl)s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1onc(-c2ccccc2)c1C(=O)N1CCCS/C1=N\c1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CSc1ncn(-c2ccccc2)n1)NCc1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(N2CCN(c3ccccc3)CC2)n2c(n1)nc1ccccc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NCCCCNC(=O)C1CCCC1)C1CCCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+C=CCN1C(=O)/C(=C/Nc2ccc(Cc3ccncc3)cc2)C(=O)NC1=S,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2ccco2)sc1C,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCCNC1CCN(Cc2ccccc2)CC1)c1cccs1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(C(=O)C(NC(=O)c2ccco2)N2CCOCC2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NCc1ccco1)Nc1ccc2nsnc2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CN(CC(=O)N1CCN(C2CCCCC2)CC1)S(=O)(=O)c1cccc2nsnc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCSc1nc2ccccc2n1Cc1nc(N)nc(N(C)C)n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COn1c(SC2CCCCC2)nc2ccccc2c1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nn(C(=O)c2ccco2)c(C)c1Br,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1scc(C(=O)NCc2ccco2)c1-c1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Clc1ccc(-c2nnc(SCc3ccon3)o2)c(Cl)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccc(S(=O)(=O)Nc2nsc(N)n2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(OCCn1cncn1)c1cc2ccccc2oc1=O,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COCCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1C,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CS(=O)(=O)Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(O)CCc1nn2c3ccccc3nc2n(CCN2CCCCC2)c1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CC(=O)N(C2CCCC2)C1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COC(=O)C(C(=O)NCC1CCCO1)C1CCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)CC3CCCC3)CC2)C(=O)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1cc2c(C(=O)N3CCOCC3)c(CSc3ccccc3)n(C)c2cc1Br,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(CN(C(=O)c2cccs2)c2nccs2)cc1OC,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(OCC(=O)NC2CCS(=O)(=O)C2)c2c3c(c(=O)oc2c1)CCC3,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCN1CCN(Cc2ccccc2NC(=O)Nc2ccc(C)cc2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CN(C)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc4c(c3)OCCO4)o2)c1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccco1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Brc1cccc(-c2nnc(SCc3ccon3)n2-c2ccccc2)c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CCn1nnc(-c2cccs2)n1)NCc1ccccc1Cl,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC1(C)Cc2ccccc2C2CC(O)C(=O)N21,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Nc1ccc(NC(=O)c2cccs2)cn1)c1ccco1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=S(=O)(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCOC(=O)c1cc(C)n(-n2cnnc2)c1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC1(C)Cc2c(sc3nc(NCCN4CCOCC4)n4ncnc4c23)CO1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(C)c2c(N)c(S(=O)c3ccc(C(C)(C)C)cc3)sc2n1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCCc1ccccn1)c1cc(C(=O)C2CCCCC2)c[nH]1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=S(=O)(c1cccc2cccnc12)n1cnc2ccccc21,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCCNC(=O)N1C2CCC1CC(O)(c1cccnc1)C2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCCCC4)c23)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CCCOc1ccc(Cl)cc1)N1CCCCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(c1sc2ccccc2c1Cl)N1CCC2(CC1)OCCO2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)N(C)Cc4ccccc4)c(=O)c3c2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCc1cc2c(=O)n(Cc3ccco3)c(SCc3c(C)noc3C)nc2s1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1cccc(-c2nnc(N(C)C(=O)c3ccno3)s2)c1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC(=O)Nc1c(O)nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+C/C(NCc1cccnc1)=C(\C#N)C(=O)NCc1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOc1ccc2nc(SCC(=O)NCc3ccco3)sc2c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CN(CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)Cc1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccccn2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(N3CCOCC3)cc2)n1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCc3ccccc3C2)C1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1n[nH]c(N2CCN(Cc3ccccc3)CC2)nc1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C1N(CN2CCOCC2)c2ccccc2C1(O)c1c[nH]c2ccccc12,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cc(NC(=O)c2ccco2)ccc1-n1cnnn1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CCN1CCN(CCC(=O)c2ccccc2)CC1)c1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COC(=O)c1sccc1NC(=O)c1ccoc1C,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)CSc1nnc(CSc2nc(=O)c3ccccc3[nH]2)n1-c1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COC(=O)c1cc2oc3ccccc3c2n1Cc1ccccn1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(Cn2c(CCC(=O)NCc3ccco3)nc3cccnc32)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CN1CC=C(c2ccccc2)CC1)NC(=O)NCc1ccco1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NCc1ccccn1)c1cnc2sccn2c1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(c1ccco1)N1CCCC(c2ccccc2)C1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cc(NC(=O)CSCc2nc(-c3cccc(Cl)c3)oc2C)no1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccncc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(C1CCN(CC2CCCCC2)CC1)N1CCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O/N=C(\c1ccc(Cl)cc1)c1cc2ccccc2o1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOc1cc2[nH]c(=O)n(CCCCC(=O)NC3CCCCCC3)c(=O)c2cc1OCC,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCN1C(=O)CSc2ccc(C(=O)NCc3ccccc3OC)cc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COCC(C)n1c(C)cc(C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1sc2nc(SCC(=O)N(C)Cc3ccccc3)n(-c3ccccc3)c(=O)c2c1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc2c(c1)Cc1sc(NC(=O)c3cccs3)nc1-2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1nn(-c2cc(N3CCCCCC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(/C=C/c1ccccc1)NC1CCCc2ccccc21,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc2c(CC(=O)OCC(=O)c3ccc(F)cc3)coc2c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CCCCCNS(=O)(=O)c1ccc(Br)cc1)NCCN1CCOCC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)c1cc(CC)sc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1csc(NC(=O)CSc2nnc(C)n2Cc2ccco2)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccccn4)CC3)c(=O)c2cc1OC,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc(-c2csc(NC(=O)c3ccno3)n2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CN(Cc1cccs1)C(=O)CNC(=O)c1ccco1)NC1CCCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(NC(=O)c2ccc(NC(=O)C(C)Oc3ccccc3)cc2)no1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1cccs1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1c2ccccc2C(=O)N1CCc1ccccn1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(-n2nc3c(c2NC(=O)C2CC2)CS(=O)C3)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1noc(C)c1COc1ccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)cc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)sc2c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC1(C)Cc2c(c(-c3ccco3)[nH]c(=O)c2C#N)CS1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+N#CCCN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+NC(=O)C(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)nn1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nc(SCn2nnc3ccccc3c2=O)nc(C)c1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccco1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+N#Cc1ccc(CSc2nnc(Cc3cccs3)n2Cc2ccco2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cn1c(SCC(=O)Nc2nccs2)nnc1C12CC3CC(CC(C3)C1)C2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3cccs3)c(C)s2)c1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(C)(C)c1csc(NC(=O)Cn2cnc3ccccc3c2=O)n1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1nc(C)c(NC(=O)N2CCc3ccccc32)cc1NC(=O)N1CCc2ccccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)no1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=c1c2c3c(sc2n(CCN2CCCC2)c(=O)n1Cc1ccco1)CCCCC3,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NCC1CCCO1)c1ccc(C(=O)NCC2CCCO2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(NCc1cccnc1)c1c[nH]c2cc3c(cc2c1=O)OCCO3,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C12C(=O)N(CN1CCOCC1)c1ccccc12,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cn1c(C2=C(N)N(c3ccc4c(c3)OCCO4)CC2=O)nc2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccn1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CN(CCCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)Cc1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CN1CCN(C(=O)CSc2nc(-c3cccs3)ccc2C#N)CC1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(C)n2nc(S(=O)(=O)NC3CCCCC3)nc2n1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(c1cc2ccccc2oc1=O)N(Cc1cccs1)Cc1cccs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCCc1nnc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)s1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccnc2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)nn12,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccncc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)c1c(NC(=O)CN2C(=O)CN(C)C2=O)sc(C)c1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NC1CCCC1)NS(=O)(=O)c1ccccc1Cl,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1cccc(OCCOc2ccc(/C=C3/SC(=S)N(c4ccccc4)C3=O)cc2)c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCn1c(NC2CCCCC2)nc2ccccc21,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Nc1nc2ccccc2n1C(=O)CCc1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+N#CCCN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc2c(c1)OCCO2,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1sc2nc(SCc3nc4ccccc4[nH]3)n(Cc3ccco3)c(=O)c2c1C,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCC(C)(C(=O)NC1CCCC1)N(C(=O)c1ccccn1)c1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCC1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N3CCCCC3)cc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=c1c2c(nc3nc(SCc4ccccc4)[nH]n13)CCC2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCCCC2)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CSc1nc(C)c(Oc2ccccc2)c(=O)n1C,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(c1ccc(N2CN(C(=O)c3ccco3)c3nc4ccccc4nc32)cc1)N1CCOCC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1ccc(-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1OC,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1noc(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Cn1c(-c2ccco2)nc2ccccc21)N1CCCCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccncc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CSc1nc(=O)c2c([nH]1)NC(=O)CC2c1ccc(Cl)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(CCCOc1ccc(Cl)cc1)N1CCCCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1cccnc1Cl,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCc1ccc(Nc2oc(C)cc(=O)c2C(C)=O)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1c(C#N)c2ncnc(N)c2n1-c1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCC(C)N(C(=O)c1csnn1)C(C(=O)NCc1ccc(F)cc1)c1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C1CC(C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c2ccccc21,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NC1CCCCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(COc1ccccc1)N(Cc1cc2ccccc2[nH]c1=O)CC1CCCO1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(NC1=NCCS1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Oc1cccc(C(=O)N2CCOCC2)c1)c1ccc(Br)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)NC(=O)NCc1ccco1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+NC(=O)C1CC(O)CN1c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+S=c1[nH]nc(-c2ccco2)n1-c1cccc2ccccc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CS(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccccn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc(CNC(=O)CN2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1cccs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CSc1nc(-c2ccco2)nn1C(=O)c1ccco1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nsnc34)CC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(=O)c1cc2c(cc1NC(=O)CN1CCC(Cc3ccccc3)CC1)OCO2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cc(NC(=O)CSc2nnc(-c3ccoc3C)n2N)no1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C1CCC(=O)N1OCCCOc1ccc2c(c1)CCC2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CCn1ccc2ccccc21)Nc1ccc(N2CCOCC2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NCc1cccs1)C1CCN(c2nccs2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCCCOc1ccc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1OCC,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nnc(NC2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(C(=O)NCc2cc(C(=O)O)oc2C)c(C)o1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+c1cncc(CNc2c3c(nc4nnnn24)CCCC3)c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC1Cc2ccccc2N1C(=O)Cn1nnc(-c2ccccc2NC(=O)C2CCC2)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(=O)c1c(C)nn(C(=O)c2cccs2)c1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Nc1cccc2cccc(NC(=O)c3ccco3)c12)c1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(NC(=O)CSc2nnnn2Cc2ccccc2)no1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NCCc1nc2ccccc2[nH]1)c1ccco1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCOCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(O)CCCCCNc1nc(=O)c2c(ncn2Cc2ccccc2)[nH]1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(-n2cnc3c(cnn3CCC#N)c2=N)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1ccc(C2C(=O)N(C3CCCCCC3)CC(=O)N2Cc2ccccc2)cc1OC,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CSc1nnc(CNC(=O)c2cccs2)o1)NC1CCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CN1CCN(Cc2nc(N)nc(Nc3ccc4c(c3)OCCO4)n2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Oc1ccc(CN2CCc3ccccc3C2)c2cccnc12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1Cc1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CN1c2ccccc2N(C)C1c1c(O)ccc2ccccc12,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(-c2ccc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nn2)cc1OC,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC(CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2cnc[nH]2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1OC,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(OC1CN2CCC1CC2)C12CC3CC(CC(C3)C1)C2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CCC1CCCC1)N1CCN(C(=O)c2cccnc2)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CN(CCc1ccccc1)C(=O)Cn1nnc(-c2cccs2)n1)NCc1ccco1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Nc1nccs1)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccc(/C=N/c2ccccc2C(=O)Nc2ccccc2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1cc(OC)nc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C1CC(c2ccc(S(=O)(=O)N3CCCCC3)cc2)CN1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=S(=O)(Nc1ccc2c(c1)oc1ccccc12)N1CCCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CN1CCN(C(=O)CSc2nc(-c3cccs3)ccc2C#N)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CCc1nnc(NCC(=O)N2CCc3ccccc32)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCOCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC(=O)CSc1nnc(CSc2ncccn2)n1C1CCCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=c1oc2ccccc2c2c1ncn2C1CCCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CN(Cc1ccon1)Cc1cn(C)nc1-c1cccc(Cl)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Cc1cccc2ccccc12)Nc1ccc2oc(-c3ccccc3)nc2c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc2nc(-c3ccccn3)cc(C(=O)NC3CCN(C)CC3)c2c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+C=CCNc1nc(-c2c(C)nc3sccn23)cs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=c1c2cc3c(cc2[nH]c(=S)n1CCN1CCOCC1)OCO3,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC(Oc1ccc(NC(=O)c2ccco2)cc1)C(=O)N1c2ccccc2CC1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cccc(C(OC(=O)c2ccco2)C(=O)NCc2ccccc2)n1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC1(C)Cc2noc(N)c2C(C)(C)N1OC(=O)c1scc2c1OCCO2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+N#CCSc1nc2c(c(C3CC=CCC3)c1C#N)CCC2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc2ccccc2n1CCNC(=O)C1CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(c1ccco1)N1CCN(C(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccccc1N1CCN(Cc2c(C#N)c3ccccc3n2C)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cc(C)c2nc(N3CCCC(C(=O)NCCN4CCOCC4)C3)sc2c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cn1cccc1Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1CCc1ccccc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(NC1CCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+N#Cc1ccc(CSc2nnc(Cc3cccs3)n2Cc2ccco2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Nc1ccccc1)C1=C(c2ccccc2)S(=O)(=O)CCS1(=O)=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)c1[nH]c(CSc2nnc(-c3ccncc3)n2CCOC)c(C(=O)OCC)c1C,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccc(CCNC2=CC(=O)N(c3ccc(F)cc3)C2=O)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1nc2ccccc2c2c1C(=O)N(CCC1=CCCCC1)C2=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+c1ccc2c(c1)CCCC2NC1=NCCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC2(O)CCCCC2C1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(NC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)no1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1[nH]n(-c2ccccc2)c2nc(=O)c(CNc3ccc(N4CCOCC4)cc3)cc1-2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COC(=O)c1ccc(CN2C(=O)NC3(CCCc4ccccc43)C2=O)o1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CN1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC(c1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1-c1ccc(Cl)cc1)N(C)C,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=c1/c(=C/c2cccc3ccccc23)sc2ncnn12,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)s1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CSc1nc(=O)c2ccccc2[nH]1)N1CCCCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1nnc(SCCCn2c(N3CCCCC3)nc3c2c(=O)[nH]c(=O)n3C)s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COc1ccc2cc(C3(C)NC(=O)NC3=O)ccc2c1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCN3CCCC3)ccc2N2CCCCC2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCC(C)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(=O)N1CCN(C(=O)CC2OC(=O)c3ccccc32)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCC1=NN2C(=N)/C(=C/c3ccc(OCc4ccccc4)cc3)C(=O)N=C2S1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1noc(C)c1COC(=O)c1ccc(-c2nc3ccccc3s2)s1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CCN1CCN(c2ccccc2)CC1)Nc1nccs1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NCCc1c[nH]c2ccccc12)Nc1cccc2ccccc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1cc(C(=O)Sc2ccc(C)cc2)cc(OC)c1OC,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCc1cccnc1)C(C(=O)c1ccc(F)cc1)n1ccccc1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1cccc(C(=O)CSc2nnc(CNS(=O)(=O)c3ccc(C)cc3)n2C)c1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Cn1c(=O)oc2ccccc21)Nc1nnc(N2CCCCCC2)s1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+c1ccn2cc(CSc3nnc4ccccn34)nc2c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cnn(-c4ccc(C)cc4)c3)C2=O)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccnc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Cn1cncn1)N/N=C/c1c2ccccc2cc2ccccc12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccco3)CC2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=c1c2c3c(sc2nc2n1CCCS2)CCCC3,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1OC,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+N#Cc1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)C2c2cccs2)no1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CS/C(=N\S(=O)(=O)c1ccc(N)cc1)NS(=O)(=O)c1cccs1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCN4CCCC4C3)n2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(c1ccccc1CCc1ccccc1)N1CCN(c2ccccn2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCCc1cc(C(=O)N/N=C/c2ccc(C)o2)c2ccccc2n1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(C)n(-c2nc(NCC3CCCO3)c3c4c(sc3n2)COC(C)(C)C4)n1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=c1c2c(nc3n1CCCCC3)-c1ccccc1CC21CCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(C)c(SCC(=O)Nc2nnc(-c3ccccc3)o2)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1OCC,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC1(C)CC(=O)C2=C(C1)N1CCCCC1CC2=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)ccc2c1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1ccc(Cl)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=S(=O)(NCc1ccco1)c1ccc(S(=O)(=O)N2CCCC2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cc2c(c(SCC(=O)N(C)c3ccccc3)n1)C(=O)OC2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)c1ccc(CNC(=O)C(Cc2c[nH]c3ccccc23)NC(C)=O)o1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1c(NS(=O)(=O)c2cccc3nsnc23)c(=O)n(-c2ccccc2)n1C,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1c(C)n(C(=O)CN2CCN(c3ccccn3)CC2)c2ccccc12,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(NCCc1nc2ccccc2[nH]1)c1ccco1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1nc2c(C(=O)N3CCCCC3)cnn2c(C)c1Cc1ccccc1F,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)C1(C)CC(=O)N=C2C=CC=CN21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cn1ccnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Nc1ccc2nccnc2c1)c1cnccn1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COC(=O)c1ccc(CSc2nc3scc(-c4cccs4)c3c(=O)[nH]2)o1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1cccc(CNC(=O)C2CCN(Cc3cnn(-c4ccccc4)c3-n3cccc3)CC2)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C1C=C(OCc2ccccc2)CN1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1occc1C(=O)NCCCCc1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cc(NC(=O)CSc2ncn(-c3ccccc3)n2)no1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(NCc1ccco1)c1nc2ccccc2s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1(C)C2CC=C(CN3CCC(O)CC3)C1C2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Nc1ccc2c(c1)CCC2)C1CCCO1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CN1C(=O)CSC1=O)Nc1ccccc1N1CCOCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1=CC(C)(C)N(C)C(=O)N1c1ccc(Cl)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CN1CCN(C(=O)N2CCOCC2)CC1)Nc1ccc(Br)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCCCCCC1CC(CCc2nc(=S)[nH][nH]2)C(=O)O1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NC1(C(F)(F)F)N=C2SCCN2C1=O)c1ccco1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1nc2c(s1)CCCC2,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C1c2ccccc2C(=O)N1CCOCCN1C(=O)c2ccccc2C1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cccc(OCCn2c(=S)[nH]c3ccccc32)c1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccn3C)SC2=S)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+NC(=O)c1oc2ccccc2c1NC(=O)c1nc2ccccc2s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1cc2c(cc1OC)C1=C(C#N)CC/C(=N\C(=O)c3ccc(Cl)cc3)N1CC2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+N#Cc1nc(Cc2ccccc2)oc1NCCN1CCOCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccncc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCOC(=O)N1CCN(C(=O)CCCCCn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)C1CCCN(CC(=O)NC2=Nc3ccccc3N=C(C)C2c2ccccc2)C1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(C)n(C(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc2c(c(=O)o1)C(Cc1ccccc1)C(C#N)=C(N)O2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CN1CCN(C2CCCCC2)CC1)c1ccc2cc[nH]c2c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1c2ccccc2NC(c2ccc(-c3cccc(Cl)c3)o2)N1O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COCc1cc(C)nc(SCC(=O)Oc2ccc(Cl)cc2)c1C#N,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cn1c(SCC(N)=O)nnc1C1CCN(C(=O)NCc2ccccc2)CC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)C1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccc(CNC(=O)C2CCN(c3nccs3)CC2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=c1c2ccccc2nnn1CSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+N#CC12CCCCC1CC1CCCCC1(C#N)N2Cc1cccnc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC(C)NC(=O)C1CCN(C(=O)C(C(=O)c2ccccc2)n2cc(Cl)ccc2=O)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(C)(C)NC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)N1CCC(NC(=O)C2CCCN2C(=O)OCc2ccccc2)CC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1nc(NC(=O)c2ccccc2)sc1Cc1ccc2c(c1)OCO2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(=O)c1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1nnnc1SCC(=O)NC1CCCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+OC(CN(c1ccccc1)c1ccccc1)Cn1cnc2ccccc21,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC1CC(C)CN(C(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)C1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cc(C)nc(N(C#N)CCOc2ccccc2)n1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCCNC(=O)N1C2CCC1CC(O)(c1cccnc1)C2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Cn1cnc2ccccc2c1=O)N1CCOCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CCSc1nnc2scc(-c3ccccc3)n12)NCc1ccc2c(c1)OCO2,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(Cc1cccc2ccccc12)Nc1ccc2oc(-c3ccccc3)nc2c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Nc1nonc1C(=O)OCC(=O)N1CCOCC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC1=CC(C)(C)N(C(=O)CSc2nccn2C)c2cc(C)ccc21,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1nccn1CC(O)COC1CCCCC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC(C)(NC(=O)N1CCCC1)c1cccc(C(C)(C)NC(=O)N2CCCC2)c1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(NC(=O)c2noc3c2CCCCC3)no1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCn1ncc(C2=NOC(C(=O)Nc3cccnc3)C2)c1C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+c1ccc(COc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)c1cccc(NC(=O)c2cnc3ccccc3n2)c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1cccc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)n1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC3CCCCCC3)ccc2N2CCOCC2)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1c(NC2=NC3(CCCCC3)Cc3ccccc32)c(=O)n(-c2ccccc2)n1C,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+N#Cc1c(N/C=C2/C=CC(=O)C([N+](=O)[O-])=C2)sc2c1CCCC2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(-c2csc3ncnc(OCC(=O)NC(=O)NCc4ccco4)c23)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCn1cc(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)c2ccc(C)nc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccnc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)o1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1noc(C)c1COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCC2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCCCN(C(=O)/C=C/c1ccc(OCC(C)C)c(OCC)c1)c1c(N)n(CCC)c(=O)[nH]c1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NC1CCCCCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cn1nc(-c2ccc(C(=O)NCC3CCCO3)cc2)c2ccccc2c1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COC(=O)c1ccc(CSc2nnc(SCc3ccc(C(=O)OC)o3)s2)o1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)NCc2ccco2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C1/C(=C/NCc2ccncc2)Sc2ccccc21,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1nc2ccccc2c(=O)n1NC(=O)Nc1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(COn1nnc2ccc(Cl)cc21)NCc1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccoc3C)o2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CCSc1ccccc1)Nc1ncccn1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1cc(NC(=O)C2=CC3=NC(c4ccco4)CC(C(F)(F)F)N3N2)n(-c2ccccc2)n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1csc(NC(=O)CSc2nnc(C)n2Cc2ccco2)n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccc(F)cc3)C(=O)N12,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Nc1nnc(SCC(=O)N2c3ccccc3CCc3ccccc32)s1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)CCC3)c1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOC(=O)CCc1c(C)nc2cc(C3CCCN(C(=O)OC(C)(C)C)C3)[nH]n2c1=O,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NCCN1CCCC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCn1cc(Br)c(-c2nc3ccccc3c(=O)n2N)n1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(OCC1CC(c2ccccn2)=NO1)c1ccc(Br)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COC(=O)c1ccc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)o1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COCCN(C(=O)CCC(=O)Nc1cccnc1)C(C(=O)NC1CCCCC1)c1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C1COc2ccc(C(=O)COC(=O)c3ccc4ccccc4n3)cc2N1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccco3)c2CS1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccc2c(CNCc3ccco3)cc(=O)oc2c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1cccnc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCCC1=CCCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCOCC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCCn1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2ccccc21,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCn1c(C)c(C(C)=O)c(NCc2ccccc2)nc1=S,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC1=[N+]([O-])C(C)(C)C(C)N(O)C1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1C(O)c1ccccc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC(=O)Nc1ccc(SCC(=O)OCC(=O)NC(=O)NCc2ccco2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Cc1cccc2ccccc12)NNC(=O)Nc1cccc(Cl)c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CN(Cc1ccccc1Cl)C(=O)c1ccc(CN2CCOCC2)o1)NCc1ccccc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(C(=O)Nc2ccc(-c3ccc(C)o3)cc2)cc1S(=O)(=O)N1CCOCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc2c(c1)OCCO2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)N1CCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCc1ccccn1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CC(C)(C)c1csc(NC(=O)Cn2c(=O)oc3ccccc32)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NCCN/C=C2\C(=O)C(C)(C)Oc3ccc4ccc(=O)oc4c32)C1=O,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COC1=CC(=CNNc2nc3ccccc3o2)C=C(OC)C1=O,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(S(=O)(=O)NC(CC(=O)NCc2ccco2)C(C)C)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCOC(=O)c1cc(CC)sc1NC(=O)Cc1ccsc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccccc1CNC(=O)c1ccc2nc3[nH]c4ccccc4c3nc2c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1cccc(Br)c1)/C(=C\c1cccnc1)NC(=O)c1ccco1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(Nc1ccccn1)c1ccc(=O)[nH]n1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(c1csc2c1CCCC2)N1CCN(c2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CCCN1C(=O)CCC1=O)Nc1ccc2c(c1)OCO2,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccnc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccc(NC(=O)C2CCCN2c2ccc(OC)c(OC)c2)cc1OC,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1nn(C)c(N)c1C(O)(c1nccn1C)C(F)(F)F,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1nn(C)c(C)c1NC(=O)c1ccnn1C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C1c2cccc3cccc(c23)N1CN1CCN(c2ccccn2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1nnc(NC(=O)C2CCC2)s1)NC1CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NC(c1ccccc1)c1ccccc1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CCSCCc1ccncc1)NCCCN1CCOCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(c1cc(-n2cnnc2)ccc1Cl)N1CCOCC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+N#Cc1cc2c(nc1SCc1ccncc1)CCC2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+C=CCn1c(SCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CCC)nnc1-c1ccccc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(C2CC2)c1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC1=NN(C(=O)CSc2ccccn2)C(C)(O)C1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)sc1-c1ccccc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CC12CC(c3ccccc3O1)C(C(=O)N1CCOCC1)C(=O)N2,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+OC(c1cccc(OCc2ccccc2)c1)c1nnc(-c2ccccc2)o1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1oc(-c2cc(Cl)ccc2Cl)cc1-c1nn2c(C)nnc2s1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NCc1ccco1)C(c1cccs1)N(C(=O)C1COc2ccccc2O1)c1cccc(O)c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(O)c1ccccc1SC1CC(=O)N(C2CCCCC2)C1=O,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Cc1noc2ccccc12)Nc1ccc2ccccc2c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccc(F)cc1)Cc1nnc(-c2cccs2)o1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CN(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2)NC1CCCCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1c[nH]c2ccccc12,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCC(C(=O)N1CCC2(CC1)OCCO2)c1ccccc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccnc(Sc2ncccc2[N+](=O)[O-])n1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOC(=O)C1=C(N)N(c2ccc(N3CCCCC3)cc2)C(=O)C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(NCc1ccco1)c1noc2c1CCCCC2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CCc1nc2ccccc2[nH]c1=O)OCc1ccc(S(=O)(=O)N2CCOCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(Cc1ccccc1)NCCCN1CCN(CCCNC(=O)Cc2ccccc2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=S(=O)(Nc1ncnc2c1oc1ccccc12)c1ccc(Cl)s1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)c1c(C)[nH]c(C(=O)OCc2c(C)noc2C)c1C,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1cc(C)nc(SCc2csc(N)n2)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1nc(CC(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1c(C(O)CN2CCC(C(N)=O)CC2)c2ccccc2n1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)no1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(OC)c(O)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cccc(C)c1NC(=O)CCCSc1nnc(-c2ccco2)n1-c1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NC1=NC2CCCCC2N1)c1ccccc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CC1Cc2ccccc2N1C(=O)CSc1nnnn1Cc1ccccc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cccc(NC(=S)NNC(=O)c2csc3c2CCCC3)c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCn1c(C)c(C(C)=O)c(NCc2ccccc2)nc1=S,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NCCCn1ccnc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(C(=O)Nc2nc3ccccc3c(=O)s2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc(CC)cc2c1=O,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COC(=O)c1cn(C(=O)c2cccs2)c2ccccc12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+N#C/C(C(=O)Oc1ccccc1)=C1\C=CC=CN1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CN1CCCCCC1)OCCNC1=NS(=O)(=O)c2ccccc21,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(C2C(C#N)=C(N)N3C(=O)CSC3=C2C(=O)Nc2ccccc2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1ccc2nc(/C(C#N)=C/c3cn[nH]c3-c3ccc(F)cc3)[nH]c2c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(NCc1ccccc1)NC1(C(=O)N2CCOCC2)CCCCC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOC(=O)CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)o1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC(SC1CCCC1)C(=O)Nc1ccnn1C(C)C,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)N3CCc4ccccc43)ccc12,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOC(=O)CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)o1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CN1C(=O)C(Cc2ccc3c(c2)OCO3)C(=O)N(C)C1=O,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1onc(-c2ccccc2Cl)c1-c1nc(-c2ccccn2)no1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)C1CCCC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC(=O)c1ccc(S(=O)(=O)NCCCC(=O)NCCc2ccccn2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCc1nnc(NC(=O)CN2CCC(O)(c3ccccc3OC)CC2)s1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(C(=O)Cn2cncn2)c(C)n1CCc1ccc(F)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CSc1ncccc1C(=O)Nc1nnc(C2CC2)s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1noc(C)c1COC(=O)CCc1nc2ccccc2s1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+N#C/C(=C\c1ccco1)c1nc2ccccc2s1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCN(c2ccccn2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(NC1CC1)c1ccc(-c2nc3ccccc3s2)s1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1S(=O)(=O)N1CCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)c1ccc(S(=O)(=O)NC2CCCCCCC2)n1C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Oc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1)c1ccco1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(C)c1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCc1cccs1)c1cnc2sccn2c1=O,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NCCS(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)N1CCC(NC(=O)C2CCCN2C(=O)OCc2ccccc2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CCSc1nccn1Cc1ccccc1)N1CCOCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1nc(NC(=O)CSc2nc3cccnc3n2Cc2ccccc2)sc1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+C/C(CC(=O)Nc1ccc(Cl)cc1Cl)=N\NC(=O)C(=O)N1CCCC1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CN(C)S(=O)(=O)N1CCC(CCCC2CCN(S(=O)(=O)N(C)C)CC2)CC1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(CCSc1ccccc1)Nc1ncccn1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)sc3c2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCCSc1nsc(NC(=O)C(c2ccccc2)c2ccccc2)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=c1nc(-c2ccccc2Cl)[nH]c2c1sc(=S)n2-c1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)Nc1nc(-c2ccccc2)cs1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)C1CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COCc1cc(C)nc(OCC(=O)N/N=C/c2cccc(OC)c2)c1C#N,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NNC(=O)c1cccnc1)NC1CCCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1ccc2nccnc2c1)c1cnccn1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1ccc(CCn2c(-c3ccncc3)n[nH]c2=S)cc1OC,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+C1=C(CCNc2nnnn2-c2ccccc2)CCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(O)C1C2C=CC(C2)C1C(=O)OCC1CCCO1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CN(C)c1cc(NC(=O)CN2CCOCC2)c2ccccc2n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Nc1ccc2c(c1)CCC2)C1CCCN(c2ncccn2)C1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cn1cccc1C(=O)NC(=O)CSc1cccc[n+]1[O-],"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCN1CCN(Cc2ccc(NC(=O)CC3Oc4ccc(C)cc4NC3=O)cc2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(OCc2ccccc2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CN1CCN(CC2=c3oc(=O)/c(=C4\Nc5ccccc5S4)cc3C=CC2=O)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Fc1ccc(N2CCN(C(c3cccs3)c3nnnn3CCc3ccccc3)CC2)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CN(C(=O)COC(=O)c1ccccc1Nc1ccccc1)C1CCS(=O)(=O)C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C1OC2CC3CC1CC(O)(C3)C2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(NCCCN1CCCCC1)C1CCC(=O)N1CCc1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(C)nc(SC2CCCCC2O)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)N1CCC(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CC1=C(C#N)C(=O)OC(C)(C)C1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC(=O)N1CCc2cc(S(=O)(=O)NC(C(=O)Nc3nc(C)cs3)C(C)C)ccc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cnc[nH]3)CC2)cc1OC,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(C)c(C#N)c(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1cccc1C1(C(F)(F)F)NCCNC1=O,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1OC,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(CSc1nc2ccccc2s1)NCCOc1ccc(Cl)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccccc1NC(=O)Cc1noc(CN(C)Cc2cccs2)n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CC1(C)Cc2c(oc3ncn4ncnc4c23)CO1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C1CCN(C(=O)c2ccccc2)C2CCCCC12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1Cc1ccccc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+OCc1nc2ccccc2n1CC(O)Cn1ccc2ccccc21,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CCN1C(=O)C2(OCCO2)c2ccccc21)c1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(Cc1cccs1)NCc1ccco1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CC1(C)CC(=O)c2cnc(NC(=O)CSc3nc4ccccc4o3)nc2C1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc2c(c1)OCO2,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCC1(c2ccccc2)C(=O)NCNC1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)N1CCOCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)NCCc1ccccc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1ccc2c(c1)=NC(=O)/C(=C1/N=C(C3CCCO3)ON1)C=2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1ccccc1NC(=S)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(N2Cc3cccc(C(=O)NC(C)CCc4ccco4)c3C2=O)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=S(=O)(c1ccc(-c2nc3ccccc3s2)cc1)N1CCCC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3C(=O)NC3CCS(=O)(=O)C3)CC2)cc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCOCC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CC1CCc2nc(N)c(C#N)c(-c3cccn3C)c2C1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(Nc1nc2ccccc2n1CCN1CCCC1)C1CCCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(Cn1c(=O)sc2ccccc21)NCCOc1ccccc1F,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(COC(=O)C1CC2C=CC1C2)Nc1ccc2c(c1)OC(F)(F)O2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(CCSCCC(=O)NCc1cccs1)NCc1cccs1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)OC1CCCCC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+COCCn1c(SCc2cccnc2)nnc1-c1ccco1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)NC3CCCCC3)nc2c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)c1[nH]c(=O)[nH]c1COC(=O)c1cc2ccccc2o1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(Nc1ccc(N2CCOCC2)cc1)Nc1cnsn1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC1(C)CC(=O)C(=CNCCCN2CCCC2=O)C(=O)C1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc(C(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c(C)n1Cc1ccccc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(CO)(Cc2ccc(Cl)cc2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCOC(=O)c1ccc(S(=O)(=O)NC2CCCCCCC2)n1C,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCOc1ccc(Cc2nc(=O)c(CC(=O)N3CCCCC3)c(C)[nH]2)cc1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1cc(NC(=O)C2CCCCC2C(=O)O)no1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C1Nc2ccccc2/C1=C/NCC1CCCO1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COCCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2cccc(F)c2)cc(C#N)c1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)c1nnc(-c2ccncc2)o1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CSc1nc2ncccc2[nH]1)Nc1ccc2c(c1)OCCO2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1cc(-n2c(C)cc(C(=O)CSc3ncnc4ccccc34)c2C)no1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+c1coc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cn1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cn1cnnc1SCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc(C)nc(N2CCCC(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)C2)n1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCc3ccccc32)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)nn(C)c2C)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc2c(c1)OCO2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CC1(C)Cc2ccccc2-c2nnc(SCc3ccc(C#N)cc3)n21,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCC(C)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc(C)n2nc(S(=O)(=O)NC3CCCCC3)nc2n1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOC(=O)c1c(COc2ccccc2)oc2ccc(O)cc12,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=C(NCc1cccnc1)NC1CCCN1S(=O)(=O)c1ccc(Cl)cc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(c1cc(-c2cccs2)on1)N1CCc2ccccc2C1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+C/C(NC1CCCCC1)=C(/C#N)C(=O)NCCN1CCOCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC(C)C(NC(=O)c1ccccc1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(C1CCCN(S(=O)(=O)c2cnc[nH]2)C1)N1CCN(Cc2ccccc2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC1(C)CC(=O)C=C(NC2CC(C)(C)NC(C)(C)C2)C1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(OCC(O)CN(C)CCOc1ccccc1)c1ccc(Cl)cc1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NC1CCCC1)C(c1ccc(O)cc1)N(CC1CCCO1)C(=O)C1COc2ccccc2O1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2OC(C)=O)n1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2ccco2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CC(=O)c1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC1=C(C(=O)NCCN2CCOCC2)C2(CCC(C)CC2)OC1=O,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(CS(=O)c2nc(C)cc(C)c2S(C)(=O)=O)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC(NC(=O)C1CCCCC1)c1ccc2c(c1)OCCO2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cn1c(CN2CCOCC2)nnc1SCC(=O)NCCc1ccccc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COCc1n[nH]c(=S)n1-c1cccc2ccccc12,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccccc1Nc1nnc(SCC(=O)NC(=O)NCc2ccco2)s1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Sc1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCCSc1nc2ccccc2o1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+COc1ccc2ccccc2c1C1CC(=O)N2CN(C)CSC2=C1C#N,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(C)nc(SCC(=O)c2cc3ccccc3oc2=O)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1cccc(C)c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cn1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOc1ccc2nc(NC(=O)C3CCN(c4cnccn4)CC3)sc2c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCCCCC3)cc2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(/N=C/C2=C(Nc3ccc(OC)cc3)c3c(C)nn(-c4ccccn4)c3CC2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1nc2sccn2c1-c1csc(NCc2ccccc2)n1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(C)n2nc(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)nc2n1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCn1ncc(C2=NOC(C(=O)NCCc3ccccc3)C2)c1C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccccc1CNC(=O)CCCN1C(=O)COc2ccc(C)cc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+Cc1cccc(-c2noc(CN(C(=O)CCc3ccccc3)C(C)C)n2)c1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(Nc1cccc2ccccc12)OC1C=CS(=O)(=O)C1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1nnc(SCC(=O)NC2CC2)n1CCc1ccccc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+O=c1oc2ccccc2n1CCc1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1noc(C)c1C(=O)NC1CCCc2ccccc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+COCCn1c(SCc2cnc(-c3ccccc3)s2)nnc1-c1ccncc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCc1nnc(NC(=O)CCN2C(=O)CCC2=O)s1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(COC(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCCO2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1cc2c(=O)n(-c3ccc(C)cc3)c(=O)n(CC(=O)c3ccc4c(c3)OCO4)c2cc1OC,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+CN1CCN(CCCn2cnc3c(=O)oc4ccccc4c32)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1csc(NC(=O)c2cc3c(s2)CCC3)n1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cn1nnnc1SCc1cc(=O)n2ccsc2n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Cn1c(-c2ccccc2)noc1=O)Nc1ccc(N2CCCCCC2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1ccc(-c2nnn(CC(=O)NCCc3ccc4c(c3)OCO4)n2)o1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCCc4ccccc43)nn12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1)NCC1CCCO1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CS(=O)(=O)N(Cc1nnc(-c2cccs2)o1)c1ccc(Cl)cc1F,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCc1ccco1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+C=CCc1c(C)[nH]c(SCc2nc(=O)c3ccccc3[nH]2)nc1=O,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)NCCO,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CCCc1ccccc1)N1CCc2ccccc21,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+O=C(CN1C(=O)CCSc2ccccc21)N1CCC2(CC1)OCCO2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C1Nc2ccccc2C12OCCCCO2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)cc1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1(C)CNC(=O)c2sc(N3CCCCC3)nc2C1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1nc(S(=O)(=O)N2CCOCC2)c(C#N)c(C)c1Cl,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+Cc1[nH]n(-c2ccccc2)c2nc(=O)c(CNc3ccc(N4CCOCC4)cc3)cc1-2,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCOC(=O)c1[nH]c(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c(C(=O)OCC)c1C,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1C,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NC1CCCC1)C1CCN(S(=O)(=O)N2CCCCC2)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CC(Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc2c(c1)OCO2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(N1CCOCC1)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+CCN(CCCNC(=O)Cn1cc2c(n1)CCCC2)c1cccc(C)c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCc1ccc2c(c1)OCO2)c1cc(-n2cnnc2)ccc1Cl,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Oc1ccccc1)c1cccc(N2C(=O)CCC2=O)c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1ccc2c(c1)N(CC(=O)N(Cc1ccccn1)Cc1ccco1)C(=O)C(C(C)C)O2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cc2ncn(C(=O)N3CCCCC3)c2cc1C,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCOc1ccc(-c2csc(NC(=O)CSC3=NC(=O)CN3C(C)=O)n2)c2ccccc12,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2cccs2)sc(C)c1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CC(=O)c1cc2c(cc1NC(=O)CN1CCC(Cc3ccccc3)CC1)OCO2,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(N1CCOCC1)N1CCN(c2ccccn2)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1ccc2cccc(S(=O)(=O)N3CCCc4ccccc43)c2n1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccccc1-n1cnc(N)c1C(=O)c1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccc(N2CCN(CCc3nc4cc(NS(C)(=O)=O)ccc4n3C)CC2)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1cccs1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(/C(C#N)=C\c2cn(C)c3ccccc23)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+c1ccc(-c2nnc(NC3=NCCC3)o2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CC1CC1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)OC)s2)s1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(Cc2ccccc2)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)n1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(c1cccs1)N1CCN(CCc2ccccc2)CC1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(NCc1ccco1)c1ccc2nc3sc4c(c3c(=O)n2c1)CCCC4,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cn1cnnc1SC(C(=O)c1ccccc1)c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)c1sc(-c2cccs2)nc1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C1NC2(C=Cc3c(ccc4ccccc34)O2)Oc2ccccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+COc1ccc(NC(=O)COc2ccccc2C#N)c(S(=O)(=O)N2CCCCC2)c1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCOCC1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1c(NC(=O)COC(=O)C2CC3C=CC2C3)c(=O)n(-c2ccccc2)n1C,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCCc1nnc(SCC(=O)N2CCOCC2)n1Cc1ccco1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=c1/c(=C/c2ccccc2OS(=O)(=O)c2ccccc2)sc2nc3ccccc3n12,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=[n+]1c2c(n([O-])c3cc(F)c(N4CCCC4)cc31)CCCC2,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(CSc1nc2ccccc2o1)NCCOc1ccccc1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)C1CCCO1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+COc1ccc(-c2noc(C3CCCN(C(=O)CCc4ccccc4)C3)n2)cc1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(NCc1ccco1)c1cc(-c2ccccc2)c(N2CCOCC2)s1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(N3CCOCC3)cc2)n1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cn1nnnc1SCC(=O)NC1CCCCC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCC1CCC(c2nnc(-c3ccc(Br)cc3)o2)CC1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1c(C(=O)N2CCN(CCc3ccccc3)CC2)oc2ccccc12,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc(C)n(CCCNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",No
+O=c1[nH]c(SCc2n[nH]c(=S)n2-c2ccccc2)nc2sc3c(c12)CCC3,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1cccc(OCC2=N/C(=C\N(C)C)C(=O)O2)c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CN1C(=S)SC(N(O)C(=O)NC2CCCCC2)C1(C)C,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+Cc1ccc(SCCCn2cncn2)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CCOc1ncccc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1noc(C)c1C(=O)Nc1ccccn1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCN1C(=O)C(O)(CC(=O)/C=C/C=C/c2ccccc2)c2ccccc21,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Cn1nnc2ccccc21)N/N=C/C=C/c1ccccc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NCCCOC)c2=O)CCCCC4)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(C)C(CCN1C(=O)CCC1=O)C1CCOC(C)(C)C1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=S(=O)(c1cccc2nsnc12)N1CCN(C/C=C/c2ccccc2)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(c1cccc2c1C(=O)N(Cc1cccnc1)C2)N1CCN(c2ccccc2)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NCc1ccco1)c1cnc2n(c1=O)CCS2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COc1ccc(CCC(=O)N2CCC3(CC2)OCCO3)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(NC1CCCC1)C(c1cccs1)N(CC1CCCO1)C(=O)Cc1cccs1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+c1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+CCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCCc1ccccc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+CCOc1ccc(Cc2nc(=O)c(CC(=O)N3CCCCC3)c(C)[nH]2)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(Nc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1nccs1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(c1ccco1)N1CCN(C(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)CC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CC(=O)SC(CC(=O)c1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(NC(=O)Cn2nc3n(c2=S)CCC3)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+CC(C)(C)C(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc2c(c1)OCO2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccco3)c2c1=O,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(O)CCc1nn2c3ccccc3nc2n(-c2ccccc2)c1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+c1ccc(Cc2nnc3n2CCCCC3)cc1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+c1ccc2c(CN3CCOCC3)c3ccccc3c(CN3CCOCC3)c2c1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+COc1ccc(CCC(=O)Nc2nc(-c3ccncc3)cs2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCN1CCN(CCCNC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1nc2ccccc2c(=O)n1/N=C/c1ccncc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(O)c1[nH]c2ccccc2c1NS(=O)(=O)Cc1ccccc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCC2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+C/C(=N\NC(=O)Cn1nc(C)c(Br)c1C)c1cccs1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+Cc1cccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)c1C,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc(-c2csc(Nc3cccnc3)n2)nc1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+O=C(NC1CCCCC1)c1noc2c1CCCCC2,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1ccc2nc(C3CCN(CC(=O)Nc4ccc5c(c4)OCCO5)CC3)[nH]c2c1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NC(=S)N(CCCCO)C1CCCCC1)c1sc2ccccc2c1Cl,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+CCCCn1c(SCC(=O)NCc2ccccc2)nc2ccc(N3CCOCC3)cc2c1=O,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+Cc1cc2c(c(=O)n1CC1CCCO1)C(c1ccco1)C(C#N)=C(N)O2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NC1CCCCC1)C1CCCN1C(=O)NCc1ccccc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C1CCCN1CC(CN1CCOCC1)Sc1nnnn1-c1ccccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C1C(c2ccc(F)cc2)N(CC2COc3ccccc3O2)C(=O)CN1C1CCCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCCN1CCOCC1)C1CCN(Cc2ccccc2O)CC1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Cc1cc2nc(SCCN3CCCC3)[nH]c2cc1C,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CC1CCCCN1Cc1nc(=O)c2ccccc2[nH]1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(C(Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12)N1CCC2(CC1)OCCO2,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(CN1C(=O)C2CCCN2C(=O)c2ccccc21)Nc1ccccc1-n1cccc1,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+O=C(CCc1nc(=O)c2ccccc2[nH]1)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cn1nc(-c2ccc(C(=O)Nc3cccnc3)cc2)c2ccccc2c1=O,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+Oc1c(C(c2ccccn2)N2CCOCC2)ccc2cccnc12,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+O=C(NC(Cc1ccccc1)C(=O)OCC(=O)N1CCc2ccccc21)c1ccco1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1cc2c(OCC(O)CNC3CCCCC3)cccc2[nH]1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+Cc1ccc(S(=O)(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+c1ccc2c(-c3nc(-c4ccncc4)no3)cccc2c1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+Cc1ccc(Nc2oc(C)nc2C#N)cc1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cc1occc1C(=O)N1CCC2(CC1)OCCO2,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+CC1=Nn2c(nc(-c3ccccc3)c2-c2ccccc2)N(CC(N)=O)C(=O)C1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CCOC(=O)c1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)cc1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+COc1ccc(CCn2c(=N)c(C(=O)N3CCN(C)CC3)cc3c(=O)n4ccccc4nc32)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+Cc1nc2ccccn2c1-c1nnco1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+COc1ccc(C2(O)CCN(C(=O)c3c(F)cccc3F)CC2)cc1,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+CCOc1ccc(-c2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+FC(F)(F)C(Oc1nc(NC2CCCCC2)nc(N2CCOCC2)n1)C(F)(F)F,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CSC1=NC2C(N1)N(C)C(=O)N2C,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(OCC(=O)c1c[nH]c2ccccc12)C1=COCCO1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=S1(=O)NC2CCCCCN2c2ccc(F)cc21,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+COc1cccc(OCCN2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cn1c(SC2=CS(=O)(=O)c3ccccc32)nc2ccccc21,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+Cn1nc(-c2ccc(OCC(=O)NCC3CCCO3)cc2)c2ccccc2c1=O,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCCC3)c2C)CC1C,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1cc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2cc1C,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+O=C(Cc1ccccc1)N1CCCC(c2nc(-c3cccs3)no2)C1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+CN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+Cc1c(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=C(NCc1ccccc1)NC1(C(=O)N2CCOCC2)CCCCC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1cc2oc(=O)cc(CN3CCCc4ccccc43)c2cc1C,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=Cc1c(Sc2ccccn2)nc2ccccn2c1=O,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",No
+O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)CCC2,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1ccc(C(=O)CSC2=NC(N)=C(C#N)C3(CCCCC3)C2C(N)=O)cc1,D1 receptors are the most abundant kind of dopamine receptor in the central nervous system. Is this molecule allosteric modulators of D1 receptors?,No
+COc1cc(C(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc(OC)c1OC,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+Cn1cc(Cl)c(C(=O)NC2CCCCCC2)n1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+CCOc1ccccc1-n1c(SCC(=O)N2CCCC2)nnc1-c1ccoc1C,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+CCOC(=O)c1sc(NC(=O)CN2CCCC2)c(C(=O)OCC)c1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+O=C(NCCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccn1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+O=C(NC(=S)NC1CCCCCCCCCCC1)c1cccnc1,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",No
+CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cc2)s1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+O=S(=O)(NCCC1=CCCCC1)c1cccc2nsnc12,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",No
+O=C1CCCc2sc3c(c2N1)CCCCC3,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+Cc1nn(CC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c(=O)c2ccccc12,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(NNC(=O)c1ccc2ncccc2c1)c1ccc(Cl)cc1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC(=O)c1cc(C#N)c(SCc2ccncc2)nc1C,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+CC1CCN(CC(C)CNC(=O)c2cc(-c3ccccn3)nc3ccccc23)CC1,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)CC1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1nn(C)c(C)c1NC(=O)c1ccnn1C,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=S(=O)(c1ccccc1)N1CCN(CC(O)COc2ccc3c(c2)CCC3)CC1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",No
+O=C(Nc1ccc2c(c1)OCCO2)c1coc2ccccc2c1=O,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",No
+N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCCN1CCOCC1,"Protein kinase A (PKA) is an ubiquitous serine/threonine protein kinase and belongs to the AGC kinase family. It has several functions in the cell, including regulation of immune response, transcription, cell cycle and apoptosis. PKA is a cAMP dependent enzyme that exists in its native inactive form as a 4 subunit enzyme with two regulatory and two catalytic subunits. Binding of cAMP to the regulatory subunit leads to the disassembly of the complex and release of now active catalytic subunits. Is this molecule inhibitor of PKA?",No
+O=C(CCCC(=O)N(CC(=O)NC1CCCC1)C1CCCC1)Nc1ccccn1,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2nsnc2c1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",No
+COc1cccc(OC)c1OCc1cc(C2C3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(C)cc1C,"SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule activators of SF-1?",No
+COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCc3ccccn3)o2)cc1,The M1 muscarinic receptor is thought to be an important therapeutic target in schizophrenia. Is this molecule allosteric modulators of M1 muscarinic receptors?,No
+Cc1ccc(O)c(C(=O)c2cc(C#N)c3nc4ccccc4n3c2)c1,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+CCOC(=O)c1c(N)ssc1=S,"Hsp90 is a chaperone protein, in cancer and other diseases such as neurodegenerative diseases, nerve injuries, inflammation, and infection. Several natural products that inhibit Hsp90 have anti-tumor effects. However, it has been unclear whether Hsp90 inhibitors can be used as therapeutic agents due to its role in normal cellular homeostasis. Clinical results with the first Hsp90 inhibitor, 17AAG, show promising results in cancer therapy. There is increasing interest in developing novel inhibitors of Hsp90 for use in other diseases. Is this molecule inhibitor of Hsp90?",No
+Cc1cc2c(c(=O)o1)C(Cc1ccccc1)C(C#N)=C(N)O2,"The S1P receptor 2 (S1P2), also known as endothelial differentiation sphingolipid G-protein-coupled receptor 5 (EDG5), signals through Gi, Gq and G12/13 pathways and has been shown to inhibit cell migration in several cell types. Additionally, many different malignant cells have been shown to overexpress S1P2. For example, S1P2 is expressed in melanoma cells and is co-expressed together with S1P3 in breast cancer cells. Moreover, S1P2 expression has also been found in glioma cells and nine gastric cancer cell lines were shown to express S1P2 to varying degrees. Finally, the S1P2 selective antagonist JTE-013 has been shown to negatively regulate endothelial morphogenesis and angiogenesis. Is this molecule inhibitor of S1P2?",No
+O=C(CN1CCN(C2CCCCC2)CC1)c1ccc2cc[nH]c2c1,"ER-alpha recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with ER-alpha by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-alpha?",No
+CCN(Cc1ccncc1)C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1,"ER-beta recruit coregulator proteins to regulate gene transcription, including coactivators and corepressors that have various activities, such as altering chromatin architecture, modifying histones, and activating RNA polymerase II. The p160s or SRCs, a specific class of coactivators, interact with both ER-beta and ER-beta by inserting an LXXLL sequence into a hydrophobic groove on the ER ligand binding domain. This hydrophobic groove represents a novel target for small molecule coactivator binding inhibitors (CBIs) that could have therapeutic potential in breast cancer treatment. Is this molecule inhibitor of ER-beta?",No
+O=C(CN1CCC(NC(=O)Cc2ccccc2)CC1)Nc1cccc2ccccc12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,No
+Cc1ccc(C2=Nc3ccccc3NC(C)(c3ccc(C)o3)C2)o1,"The nuclear receptor SF-1 (steroidogenic factor-1) belongs to the class of unexplored orphan nuclear receptors that have been poorly investigated at a pharmacological level. SF-1 is expressed in the pituitary, testes, ovaries, and adrenal gland and regulates steroid hormone production at many levels, including direct regulation of expression of major P450 enzymes involved in steroid hormone synthesis. Is this molecule inhibitor of SF-1?",No
+Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1,"EphA4 is a member of the large Eph family of receptor tyrosine kinases. The signaling ability of EphA4, and the other nine closely related EphA receptors, is activated by binding the six GPI-linked ephrin-A ligands. In addition, EphA4 also binds the three transmembrane ephrin-B ligands, which are the ligands for the other class of Eph receptors, the EphB receptors (EphB1-EphB6). Eph receptor-ephrin interaction requires cell-cell contact because both the receptor and the ligand are membrane-bound. Importantly, signals are generated both through the Eph receptor kinase domain (forward signals) and through signaling molecules associated with the ephrins (reverse signals). The EphA4 receptor tyrosine kinase plays a critical role in the inhibition of axon regeneration that occurs after spinal cord injury. Axons in EphA4 knockout mice can regenerate past the site of injury and re-establish severed connections resulting in functional recovery. Other evidence suggests that EphA4 plays an inhibitory role in axonal and dendritic growth in other regions of the central nervous system as well. Furthermore, EphA4 has been implicated in the maintenance of platelet aggregation during thrombus formation and in prostate cancer cell growth. Thus, inhibiting EphA4 function is a very promising new approach with high potential for a number of therapeutic applications. Is this molecule inhibitor of EphA4?",Yes
+O=C(Nc1ccccc1N1CCOCC1)c1cc(-c2ccco2)nc2ccccc12,"This assay monitors the potentiation of the binding of a Cy5-labeled SRC-1 peptide to the ligand binding domain (LBD) of ER-alpha labeled (via a streptavidin-biotin interaction) with a long-lifetime europium. The interaction of ER-alpha with SRC1 under a low estradiol concentration brings europium and Cy5 into proximity, generating basal level of FRET. Compounds that can further enhance the interaction with increased FRET signal are identified as positives for further analysis. These compounds could either be conventional. Is this molecule potentiator to ER-alpha?",Yes
+Clc1ccc(-n2ncc3c(N4CCCCCC4)ncnc32)cc1,"Rho-Kinase (Rock2) is a serine/threonine kinase involved in the regulation of smooth muscle contraction and cytoskeletal reorganization of nonmuscle cells. Its inhibition is known to promote the smooth muscle relaxation. Thus, small-molecule inhibitors of Rho-Kinase may be effective probes for treatment of cerebral vasospasm and potentially effective for treatment of angina, hypertension, arteriosclerosis, and erectile dysfunction. Is this molecule inhibitor of Rock2?",Yes
+c1cncc(Nc2nc(-c3ccncc3)cs2)c1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",Yes
+CSc1nc(-c2ccco2)nn1C(=O)c1cccs1,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",Yes
+COc1cc2nc(COc3ccccc3[N+](=O)[O-])oc(=O)c2cc1OC,"Factor XII (FXII) is a 80 kDa zymogen found at a concentration of 0.375 uM in plasma, and upon activation by kallikrein at R353, a disulfide-linked two chain molecule called factor XIIa alpha (FXIIa) is generated. FXIIa is also capable of autoactivation by binding to negatively charged surfaces (1). Kallikrein can also cleave other scissile bonds in FXIIa alpha outside of the catalytic domain at R334, R343, and R353, generating FXIIa beta, a 30 kDa enzyme that is no longer able to bind to surfaces, and which activates prekallikrein (PK) to kallikrein, using high molecular weight kininogen (HK) as a cofactor (2, 3). FXIIa is irreversibly inhibited by C-1 inhibitor (C1INH), a 105 kDa plasma SERPIN (4-6). Is this molecule inhibitor of FXII?",Yes
+COc1ccc2c(c1)CCc1c(C(=O)NCc3cccnc3)noc1-2,"Factor XIa (FXIa) is a serine protease enzyme that plays an important role in the coagulation (clotting) cascade of the blood. It is activated by its zymogen, Factor XI (FXI), in response to vascular injury or other triggers. Once activated, Factor XIa cleaves and activates Factor IX, leading to the formation of thrombin and ultimately a blood clot. Dysfunction or overactivity of FXIa can lead to bleeding disorders or excessive clotting, respectively. Because of its role in the coagulation cascade, FXIa is an important target for the development of anticoagulant therapies. Is this molecule inhibitor of FXIa?",Yes
+c1cn(CCCNc2ncnc3nc[nH]c23)cn1,"HIV-1 RT is a multifunctional enzyme that has RNA and DNA dependent polymerase activity, along with ribonuclease H (RNase H) activity. The latter is responsible for degradation of the viral genomic RNA template during first strand DNA synthesis to allow completion of reverse transcription and the viral dsDNA. Is this molecule inhibitor of HIV-1 RT RNase H?",Yes
+Nc1ncnc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c12,Cathepsin G is a chymotrypsin-like serine protease that is secreted from neutrophils. Disregulated cathepsin G activity is implicated in the progression of various chronic inflammatory diseases such as asthma and chronic pulmonary obstructive disease. Is this molecule inhibitor of Cathepsin G?,Yes
+COC(=O)c1c(-c2ccncc2)csc1NC(=O)c1ccoc1C,"The focal adhesion kinase (FAK) is a tyrosine kinase involved in growth factor and integrin mediated signal transduction pathways. It controls cell motility and migration by regulating the turnover of focal adhesions. The expression of FAK is elevated in malignant breast cancer and its activity is required in vitro for the invasion of breast carcinoma cells and in vivo for lethal metastasis formation in mice. Moreover, some medical studies have correlated increased levels of FAK expression in tumors with enhanced metastatic and invasive properties. Is this molecule inhibitor of FAK?",Yes