smiles
stringlengths 6
253
⌀ | ki
float64 0
2,570,395,783B
| receptor
stringlengths 2
90
| source
stringclasses 243
values |
|---|---|---|---|
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4
| 21
|
5-HT1A
|
CORTEX
|
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4
| 1.9
|
5-HT1A
|
CORTEX
|
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
| 589
|
5-HT1A
|
CELLS
|
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
| 10,000
|
5-HT1A
|
HIPPOCAMPUS
|
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC
| 10,000
|
5-HT1A
|
CORTEX
|
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C
| 100
|
5-HT1A
|
CORTEX
|
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C
| 741
|
5-HT1A
|
CORTEX
|
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C
| 741
|
5-HT1A
|
CORTEX
|
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
| 32.1
|
5-HT1A
|
CELLS
|
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
| 75
|
5-HT1A
|
CORTEX
|
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
| 130
|
5-HT1A
|
CORTEX
|
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
| 148.15
|
5-HT1A
|
HIPPOCAMPUS
|
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
| 173
|
5-HT1A
|
HIPPOCAMPUS
|
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
| 175
|
5-HT1A
|
HIPPOCAMPUS
|
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
| 218.4
|
5-HT1A
|
HIPPOCAMPUS
|
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
| 230
|
5-HT1A
|
BRAIN
|
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
| 288
|
5-HT1A
|
CORTEX
|
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
| 288
|
5-HT1A
|
CORTEX
|
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
| 326.94
|
5-HT1A
|
HIPPOCAMPUS
|
C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F
| 737
|
5-HT1A
|
CELLS
|
C1CN(CCN1)C2=CC=CC3=CC=CC=C32
| 155
|
5-HT1B
|
CORTEX
|
C1CN(CCN1)C2=CC=CC3=CC=CC=C32
| 155
|
5-HT1B
|
CORTEX
|
C1CN(CCN1)C2=CC=CC3=CC=CC=C32
| 275
|
5-HT1B
|
CORTEX
|
C1CN(CCN1)C2=NC=CC=N2
| 6,310
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C(=C1)O)C(=CN2)CCN
| 1,050
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C(=C1)O)C(=CN2)CCN
| 1,050
|
5-HT1B
|
CORTEX
|
C1=C2C(=CC(=C1O)O)NC=C2CCN
| 200
|
5-HT1B
|
CORTEX
|
C1=C2C(=CC(=C1O)O)NC=C2CCN
| 6,170
|
5-HT1B
|
CORTEX
|
null | 10,000
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN
| 5.13
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN
| 5.13
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN
| 5.13
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN
| 5.13
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN
| 5.13
|
5-HT1B
|
CORTEX
|
null | 10,000
|
5-HT1B
|
CORTEX
|
null | 10,000
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1O)C(=CN2)CCN
| 5.4
|
5-HT1B
|
STRIATUM
|
C1=CC2=C(C=C1O)C(=CN2)CCN
| 7.6
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1O)C(=CN2)CCN
| 9
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1O)C(=CN2)CCN
| 23.4
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1O)C(=CN2)CCN
| 23.4
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1O)C(=CN2)CCN
| 23.4
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1O)C(=CN2)CCN
| 23.4
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1O)C(=CN2)CCN
| 24.5
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1O)C(=CN2)CCN
| 24.5
|
5-HT1B
|
CORTEX
|
C1=CC2=C(C=C1O)C(=CN2)CCN
| 32.38
|
5-HT1B
|
STRIATUM
|
CC1=C(C2=C(N1)C=CC(=C2)O)CCN
| 10,000
|
5-HT1B
|
CORTEX
|
CC1=C(C2=C(N1)C=CC(=C2)O)CCN
| 10,000
|
5-HT1B
|
CORTEX
|
CC1=C(C2=C(N1)C=CC(=C2)O)CCN
| 10,000
|
5-HT1B
|
CORTEX
|
CC(CC1=CNC2=C1C=C(C=C2)O)N
| 1,000
|
5-HT1B
|
CORTEX
|
CC(CC1=CNC2=C1C=C(C=C2)O)N
| 1,000
|
5-HT1B
|
CORTEX
|
null | 3,090
|
5-HT1B
|
CORTEX
|
null | 3,090
|
5-HT1B
|
CORTEX
|
CN(C)CCC1=CNC2=C1C=C(C=C2)O
| 912
|
5-HT1B
|
CORTEX
|
null | 44.7
|
5-HT1B
|
CORTEX
|
null | 44.7
|
5-HT1B
|
CORTEX
|
COC1=CC2=C(C=C1)NC=C2CCN
| 398
|
5-HT1B
|
CORTEX
|
COC1=CC2=C(C=C1)NC=C2CCN
| 398
|
5-HT1B
|
CORTEX
|
COC1=CC2=C(C=C1)NC=C2CCN
| 398
|
5-HT1B
|
CORTEX
|
COC1=CC2=C(C=C1)NC=C2CCN
| 398
|
5-HT1B
|
CORTEX
|
COC1=CC2=C(C=C1)NC=C2CCN
| 398
|
5-HT1B
|
CORTEX
|
COC1=CC2=C(C=C1)NC=C2CCN
| 15
|
5-HT1B
|
CORTEX
|
null | 676
|
5-HT1B
|
CORTEX
|
null | 676
|
5-HT1B
|
CORTEX
|
null | 5,890
|
5-HT1B
|
CORTEX
|
null | 8,130
|
5-HT1B
|
CORTEX
|
CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O
| 6,030
|
5-HT1B
|
CORTEX
|
CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O
| 6,030
|
5-HT1B
|
CORTEX
|
CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O
| 10,000
|
5-HT1B
|
STRIATUM
|
CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O
| 10,000
|
5-HT1B
|
CORTEX
|
CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O
| 10,000
|
5-HT1B
|
CORTEX
|
CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O
| 10,000
|
5-HT1B
|
CORTEX
|
CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O
| 10,000
|
5-HT1B
|
CORTEX
|
CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O
| 10,000
|
5-HT1B
|
CORTEX
|
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S
| 1,050
|
5-HT1B
|
CORTEX
|
CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
| 840
|
5-HT1B
|
CORTEX
|
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
| 10,000
|
5-HT1B
|
CORTEX
|
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O
| 10,000
|
5-HT1B
|
CORTEX
|
CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O
| 10,000
|
5-HT1B
|
CORTEX
|
null | 708
|
5-HT1B
|
CORTEX
|
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
| 112
|
5-HT1B
|
CORTEX
|
CN(C)CCC1=CNC2=C1C=C(C=C2)O
| 52
|
5-HT1B
|
CORTEX
|
CN(C)CCC1=CNC2=C1C=C(C=C2)O
| 912
|
5-HT1B
|
CORTEX
|
CN(C)CCC1=CNC2=C1C=C(C=C2)O
| 912
|
5-HT1B
|
CORTEX
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 10,000
|
5-HT1B
|
STRIATUM
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 10,000
|
5-HT1B
|
CORTEX
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 10,000
|
5-HT1B
|
CORTEX
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 10,000
|
5-HT1B
|
CORTEX
|
null | 759
|
5-HT1B
|
CORTEX
|
CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O.Cl
| 35.88
|
5-HT1B
|
STRIATUM
|
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4.C(=CC(=O)O)C(=O)O
| 115
|
5-HT1B
|
CORTEX
|
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4.C(=CC(=O)O)C(=O)O
| 115
|
5-HT1B
|
CORTEX
|
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
| 1,489
|
5-HT1B
|
STRIATUM
|
CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O
| 1.82
|
5-HT1B
|
CORTEX
|
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4.C(=CC(=O)O)C(=O)O
| 115
|
5-HT1B
|
CORTEX
|
CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2
| 5,750
|
5-HT1B
|
CORTEX
|
CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2
| 6,200
|
5-HT1B
|
CORTEX
|
CN(C)CCCSC1=CC=CC=C1NC(=O)C=CC2=CC=CC=C2
| 10,000
|
5-HT1B
|
CORTEX
|
null | 776
|
5-HT1B
|
CORTEX
|
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O
| 10,000
|
5-HT1B
|
CORTEX
|
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