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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