smiles
stringlengths 6
253
⌀ | ki
float64 0
2,570,395,783B
| receptor
stringlengths 2
90
| source
stringclasses 243
values |
|---|---|---|---|
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1
| 99
|
5-HT1A
|
CORTEX
|
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1
| 110
|
5-HT1A
|
CORTEX
|
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1
| 112.9
|
5-HT1A
|
CORTEX
|
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1
| 355
|
5-HT1A
|
CORTEX
|
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1
| 355
|
5-HT1A
|
CORTEX
|
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1
| 759.89
|
5-HT1A
|
HIPPOCAMPUS
|
CC1=C(C(=CC=C1)N2CCNCC2)C
| 622.48
|
5-HT1A
|
HIPPOCAMPUS
|
null | 10,000
|
5-HT1A
|
HIPPOCAMPUS
|
COC1=CC=CC=C1N2CCNCC2
| 130.37
|
5-HT1A
|
HIPPOCAMPUS
|
null | 206.13
|
5-HT1A
|
HIPPOCAMPUS
|
null | 366.52
|
5-HT1A
|
HIPPOCAMPUS
|
null | 0.29
|
5-HT1A
|
CORTEX
|
null | 0.29
|
5-HT1A
|
CORTEX
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 14
|
5-HT1A
|
HIPPOCAMPUS
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 14
|
5-HT1A
|
HIPPOCAMPUS
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 15
|
5-HT1A
|
HIPPOCAMPUS
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 15
|
5-HT1A
|
CORTEX
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 15.8
|
5-HT1A
|
CORTEX
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 17.78
|
5-HT1A
|
HIPPOCAMPUS
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 20
|
5-HT1A
|
HIPPOCAMPUS
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 20.89
|
5-HT1A
|
HIPPOCAMPUS
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 22.94
|
5-HT1A
|
HIPPOCAMPUS
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 23.4
|
5-HT1A
|
HIPPOCAMPUS
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 26.3
|
5-HT1A
|
CORTEX
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 26.3
|
5-HT1A
|
CORTEX
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 31.19
|
5-HT1A
|
HIPPOCAMPUS
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 74.1
|
5-HT1A
|
CELLS
|
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4
| 97
|
5-HT1A
|
CELLS
|
CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O
| 6.6
|
5-HT1A
|
CELLS
|
CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O
| 9.5
|
5-HT1A
|
CELLS
|
CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O
| 5.37
|
5-HT1A
|
CORTEX
|
CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O
| 53.7
|
5-HT1A
|
CORTEX
|
CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31
| 10,000
|
5-HT1A
|
HIPPOCAMPUS
|
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
| 10,000
|
5-HT1A
|
HIPPOCAMPUS
|
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O
| 0.09
|
5-HT1A
|
CORTEX
|
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
| 1.23
|
5-HT1A
|
CORTEX
|
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C
| 19
|
5-HT1A
|
CORTEX
|
CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl
| 10,000
|
5-HT1A
|
CORTEX
|
CN(C)CCC1=CNC2=CC=CC=C21
| 119.51
|
5-HT1A
|
CORTEX
|
CN(C)CCC1=CNC2=CC=CC=C21
| 140.74
|
5-HT1A
|
HIPPOCAMPUS
|
CN(C)CCC1=CNC2=CC=CC=C21
| 245
|
5-HT1A
|
CORTEX
|
CC(CC1=CC(=C(C=C1OC)Br)OC)N
| 3,770
|
5-HT1A
|
HIPPOCAMPUS
|
CC(CC1=CC(=C(C=C1OC)Br)OC)N
| 6,326.73
|
5-HT1A
|
CORTEX
|
CC(CC1=CC(=C(C=C1OC)Br)OC)N
| 3,770
|
5-HT1A
|
HIPPOCAMPUS
|
CC(C1=CC=CC2=NC3=C(C=CC=C3N=C21)C(=O)O)OC(=O)C(CO)OC
| 2,332
|
5-HT1A
|
HIPPOCAMPUS
|
null | 4,041
|
5-HT1A
|
HIPPOCAMPUS
|
null | 4,178
|
5-HT1A
|
HIPPOCAMPUS
|
CCC1=CC(=C(C=C1OC)CC(C)N)OC.Cl
| 3,930
|
5-HT1A
|
HIPPOCAMPUS
|
CC(CC1=CC(=C(C=C1OC)I)OC)N
| 2,355
|
5-HT1A
|
HIPPOCAMPUS
|
CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C.Cl
| 70
|
5-HT1A
|
HIPPOCAMPUS
|
CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C.Cl
| 89.1
|
5-HT1A
|
CORTEX
|
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F
| 346.2
|
5-HT1A
|
CORTEX
|
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F
| 2,761.11
|
5-HT1A
|
HIPPOCAMPUS
|
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F
| 2,800
|
5-HT1A
|
CORTEX
|
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F
| 4,790
|
5-HT1A
|
CORTEX
|
C1=C(NC=N1)CCN
| 6,011
|
5-HT1A
|
CELLS
|
C1=C(NC=N1)CCN
| 10,000
|
5-HT1A
|
HIPPOCAMPUS
|
C1=C(NC=N1)CCN
| 10,000
|
5-HT1A
|
CORTEX
|
CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43
| 1,788
|
5-HT1A
|
CELLS
|
CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43
| 10,000
|
5-HT1A
|
CORTEX
|
CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43
| 10,000
|
5-HT1A
|
CORTEX
|
null | 2.33
|
5-HT1A
|
CORTEX
|
null | 5.39
|
5-HT1A
|
CORTEX
|
C1CN=C(N1)C2COC3=CC=CC=C3O2
| 145.29
|
5-HT1A
|
CORTEX
|
C1CN=C(N1)C2COC3=CC=CC=C3O2
| 162.89
|
5-HT1A
|
CORTEX
|
CCN1C=CN=C1CC2COC3=CC=CC=C3O2
| 5,538.14
|
5-HT1A
|
CORTEX
|
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
| 10,000
|
5-HT1A
|
HIPPOCAMPUS
|
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
| 10,000
|
5-HT1A
|
HIPPOCAMPUS
|
COC1=CC2=C(C=C1)NC=C2C(CN)C(=O)OC.Cl
| 6.9
|
5-HT1A
|
HIPPOCAMPUS
|
COC1=CC2=C(C=C1)NC=C2C(CN)C(=O)OC.Cl
| 11.49
|
5-HT1A
|
CORTEX
|
C1CNCCC1CCC2=CNC3=CC=CC=C32
| 10,000
|
5-HT1A
|
HIPPOCAMPUS
|
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O
| 1,933
|
5-HT1A
|
HIPPOCAMPUS
|
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O
| 2,100
|
5-HT1A
|
CELLS
|
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O
| 2,850
|
5-HT1A
|
BRAIN
|
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O
| 3,243.33
|
5-HT1A
|
HIPPOCAMPUS
|
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O
| 10,000
|
5-HT1A
|
CORTEX
|
CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 0.08
|
5-HT1A
|
CORTEX
|
CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 0.76
|
5-HT1A
|
CORTEX
|
CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 2.59
|
5-HT1A
|
HIPPOCAMPUS
|
CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 2.68
|
5-HT1A
|
HIPPO:LESIONED
|
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl
| 2,900
|
5-HT1A
|
CORTEX
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 2.57
|
5-HT1A
|
CORTEX
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 1.2
|
5-HT1A
|
CORTEX
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 0.31
|
5-HT1A
|
HIPPOCAMPUS
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 0.64
|
5-HT1A
|
CORTEX
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 2.05
|
5-HT1A
|
HIPPOCAMPUS
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 0.43
|
5-HT1A
|
HIPPOCAMPUS
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 2.57
|
5-HT1A
|
CORTEX
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 3.9
|
5-HT1A
|
CORTEX
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 4.1
|
5-HT1A
|
HIPPOCAMPUS
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 4.92
|
5-HT1A
|
CORTEX
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 5.47
|
5-HT1A
|
HIPPO:LESIONED
|
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
| 10,000
|
5-HT1A
|
CORTEX
|
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
| 3.45
|
5-HT1A
|
CORTEX
|
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
| 3.7
|
5-HT1A
|
CORTEX
|
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
| 4.34
|
5-HT1A
|
CORTEX
|
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
| 5.52
|
5-HT1A
|
CORTEX
|
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
| 7.63
|
5-HT1A
|
CORTEX
|
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
| 7.94
|
5-HT1A
|
CORTEX
|
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
| 7.94
|
5-HT1A
|
CORTEX
|
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