smiles stringlengths 6 253 ⌀ | ki float64 0 2,570,395,783B | receptor stringlengths 2 90 | source stringclasses 243
values |
|---|---|---|---|
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 | 11.42 | 5-HT1A | HIPPO:LESIONED |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 13 | 5-HT1A | CORTEX |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 26.99 | 5-HT1A | HIPPOCAMPUS |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 42.8 | 5-HT1A | HIPPOCAMPUS |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 70 | 5-HT1A | HIPPOCAMPUS |
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O | 1.5 | 5-HT1A | HIPPOCAMPUS |
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O | 4 | 5-HT1A | CORTEX |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC | 37.33 | 5-HT1A | CORTEX |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC | 63.68 | 5-HT1A | HIPPOCAMPUS |
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O | 1.98 | 5-HT1A | CORTEX |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC | 69.3 | 5-HT1A | HIPPOCAMPUS |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC | 75.1 | 5-HT1A | HIPPOCAMPUS |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC | 75.72 | 5-HT1A | HIPPOCAMPUS |
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C | 21.2 | 5-HT1A | HIPPOCAMPUS |
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C | 23.44 | 5-HT1A | CORTEX |
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C | 24.2 | 5-HT1A | HIPPOCAMPUS |
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C | 25 | 5-HT1A | CORTEX |
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C | 40 | 5-HT1A | HIPPOCAMPUS |
CC(C)NCC(COC1=CC=CC2=C1C=CN2)O | 13.31 | 5-HT1A | HIPPOCAMPUS |
CC(C)NCC(COC1=CC=CC2=C1C=CN2)O | 17.02 | 5-HT1A | CORTEX |
CC(C)NCC(COC1=CC=CC2=C1C=CN2)O | 21.9 | 5-HT1A | CORTEX |
CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F | 485.11 | 5-HT1A | CORTEX |
CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F | 636.32 | 5-HT1A | HIPPOCAMPUS |
CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F | 872.73 | 5-HT1A | CORTEX |
CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F | 971.43 | 5-HT1A | CORTEX |
CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F | 1,100 | 5-HT1A | CORTEX |
CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F | 2,500 | 5-HT1A | CORTEX |
CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1 | 200 | 5-HT1A | CORTEX |
CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1 | 225.81 | 5-HT1A | CORTEX |
CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1 | 310 | 5-HT1A | CORTEX |
CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1 | 555.56 | 5-HT1A | HIPPOCAMPUS |
CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1 | 1,703.33 | 5-HT1A | HIPPOCAMPUS |
CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O | 10,000 | 5-HT1A | CORTEX |
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC | 485.63 | 5-HT1A | CORTEX |
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC | 3,065.26 | 5-HT1A | CORTEX |
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC | 10,000 | 5-HT1A | HIPPOCAMPUS |
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl | 5,900 | 5-HT1A | CORTEX |
CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31 | 10,000 | 5-HT1A | CORTEX |
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C | 10,000 | 5-HT1A | HIPPOCAMPUS |
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O | 64.9 | 5-HT1A | HIPPOCAMPUS |
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O | 245.05 | 5-HT1A | HIPPOCAMPUS |
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O | 331 | 5-HT1A | CORTEX |
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O | 331 | 5-HT1A | CORTEX |
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3 | 1,816.54 | 5-HT1A | HIPPOCAMPUS |
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3 | 1,900 | 5-HT1A | BRAIN |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 1.9 | 5-HT1A | HIPPOCAMPUS |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 2.5 | 5-HT1A | CORTEX |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 2.78 | 5-HT1A | HIPPOCAMPUS |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 2.9 | 5-HT1A | CORTEX |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 2.93 | 5-HT1A | CORTEX |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 3.44 | 5-HT1A | CORTEX |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 3.58 | 5-HT1A | HIPPOCAMPUS |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 3.78 | 5-HT1A | HIPPOCAMPUS |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 3.8 | 5-HT1A | HIPPOCAMPUS |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 4.78 | 5-HT1A | CORTEX |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 5.24 | 5-HT1A | HIPPOCAMPUS |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 5.64 | 5-HT1A | CORTEX |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 6.01 | 5-HT1A | HIPPOCAMPUS |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 7.6 | 5-HT1A | HIPPOCAMPUS |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 7.76 | 5-HT1A | CORTEX |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 7.76 | 5-HT1A | CORTEX |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 7.76 | 5-HT1A | CORTEX |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 10.96 | 5-HT1A | CORTEX |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 11 | 5-HT1A | CORTEX |
COC1=CC2=C(C=C1)NC=C2C3=CCNCC3.C(CC(=O)O)C(=O)O | 15.8 | 5-HT1A | CORTEX |
C1C(CC2=CNC3=CC=CC1=C23)N | 326 | 5-HT1A | CORTEX |
null | 5.7 | 5-HT1A | CORTEX |
CN(C)C1CC2=C3C(=CNC3=CC=C2)C1 | 329 | 5-HT1A | CORTEX |
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl | 262.57 | 5-HT1A | HIPPOCAMPUS |
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl | 339 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 19.3 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 19.92 | 5-HT1A | HIPPOCAMPUS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 23 | 5-HT1A | HIPPOCAMPUS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 23.83 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 27.75 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 28.8 | 5-HT1A | HIPPOCAMPUS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 32.76 | 5-HT1A | HIPPOCAMPUS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 45.12 | 5-HT1A | HIPPOCAMPUS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 48.07 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 54 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 63 | 5-HT1A | CELLS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 66.1 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 66.1 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 66.1 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 66.2 | 5-HT1A | CELLS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 100.92 | 5-HT1A | HIPPOCAMPUS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 101 | 5-HT1A | HIPPOCAMPUS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 120 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 130.76 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 140 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 148.4 | 5-HT1A | HIPPOCAMPUS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 155.56 | 5-HT1A | HIPPOCAMPUS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 320 | 5-HT1A | CORTEX |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F | 425.84 | 5-HT1A | HIPPOCAMPUS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4 | 1.51 | 5-HT1A | HIPPOCAMPUS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4 | 1.8 | 5-HT1A | CELLS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4 | 2.2 | 5-HT1A | CELLS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4 | 2.56 | 5-HT1A | HIPPOCAMPUS |
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CC4COC5=CC=CC=C5O4 | 8.91 | 5-HT1A | CORTEX |
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