smiles stringlengths 6 253 ⌀ | ki float64 0 2,570,395,783B | receptor stringlengths 2 90 | source stringclasses 243
values |
|---|---|---|---|
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 155 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 160 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 186 | 5-HT2C | Choroid Plexus |
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O | 10,000 | 5-HT2C | Choroid Plexus |
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O | 10,000 | 5-HT2C | Choroid Plexus |
CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 19.5 | 5-HT2C | Choroid Plexus |
CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 19.5 | 5-HT2C | Choroid Plexus |
CCN(CC)C(=O)NC1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 20 | 5-HT2C | Choroid Plexus |
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 5 | 5-HT2C | Choroid Plexus |
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 7.9 | 5-HT2C | CORTEX |
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 7.9 | 5-HT2C | Choroid Plexus |
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 7.94 | 5-HT2C | Choroid Plexus |
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 11.7 | 5-HT2C | Choroid Plexus |
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 12.6 | 5-HT2C | Choroid Plexus |
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 6.2 | 5-HT2C | C. PLEXUS TUM |
null | 50 | 5-HT2C | Choroid Plexus |
null | 3,980 | 5-HT2C | Choroid Plexus |
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 11.7 | 5-HT2C | Choroid Plexus |
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 3.8 | 5-HT2C | CORTEX |
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 11.7 | 5-HT2C | Choroid Plexus |
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C | 5,000 | 5-HT2C | C. PLEXUS TUM |
CC(C)N1C=C2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4.C(=CC(=O)O)C(=O)O | 7.9 | 5-HT2C | Choroid Plexus |
CC(C)N1C=C2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4.C(=CC(=O)O)C(=O)O | 8.32 | 5-HT2C | Choroid Plexus |
CC(C)N1C=C2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4.C(=CC(=O)O)C(=O)O | 8.32 | 5-HT2C | Choroid Plexus |
CC(C)N1C=C2CC3C(CC(CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4.C(=CC(=O)O)C(=O)O | 8.32 | 5-HT2C | Choroid Plexus |
C1CN(CCN1)C2=CC(=CC=C2)Cl | 16.6 | 5-HT2C | Choroid Plexus |
C1CN(CCN1)C2=CC(=CC=C2)Cl | 16.6 | 5-HT2C | Choroid Plexus |
C1CN(CCN1)C2=CC(=CC=C2)Cl | 20 | 5-HT2C | Choroid Plexus |
C1CN(CCN1)C2=CC(=CC=C2)Cl | 20.9 | 5-HT2C | Choroid Plexus |
CC(CC1=CC2=C(C=C1)OCO2)N | 2,932 | 5-HT2C | CORTEX |
CC(CC1=CC2=C(C=C1)OCO2)N | 2,079 | 5-HT2C | CORTEX |
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCNCC3COC4=CC=CC=C4O3 | 501 | 5-HT2C | Choroid Plexus |
null | 2,278 | 5-HT2C | CORTEX |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 1 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 1.3 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 1.58 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 1.62 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 1.62 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 1.62 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 1.62 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 1.62 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 1.62 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 1.62 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 1.74 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 2 | 5-HT2C | CORTEX |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 2.14 | 5-HT2C | CORTEX |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 3.55 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 4 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 4.27 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C | 9.55 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 0.08 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 0.51 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 0.63 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 0.65 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 0.65 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 0.65 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 0.65 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 0.65 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 0.65 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 0.74 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 0.76 | 5-HT2C | Choroid Plexus |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 1 | 5-HT2C | CORTEX |
CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5 | 1.95 | 5-HT2C | Choroid Plexus |
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O | 20.4 | 5-HT2C | Choroid Plexus |
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O | 24.5 | 5-HT2C | Choroid Plexus |
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O | 25.1 | 5-HT2C | Choroid Plexus |
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O | 43.7 | 5-HT2C | Choroid Plexus |
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O | 46.8 | 5-HT2C | Choroid Plexus |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC | 19.1 | 5-HT2C | Choroid Plexus |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC | 25 | 5-HT2C | Choroid Plexus |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC | 27.5 | 5-HT2C | Choroid Plexus |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC | 27.5 | 5-HT2C | Choroid Plexus |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC | 27.5 | 5-HT2C | Choroid Plexus |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC | 27.5 | 5-HT2C | Choroid Plexus |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC | 27.5 | 5-HT2C | Choroid Plexus |
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C | 2 | 5-HT2C | CORTEX |
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C | 2 | 5-HT2C | Choroid Plexus |
C1CN(CCN1)C2=NC=CC=N2 | 10,000 | 5-HT2C | Choroid Plexus |
null | 1,000 | 5-HT2C | Choroid Plexus |
COC1=CC2=C(C=C1)NC=C2CCN | 23.4 | 5-HT2C | Choroid Plexus |
null | 7,240 | 5-HT2C | Choroid Plexus |
null | 10,000 | 5-HT2C | Choroid Plexus |
null | 9,770 | 5-HT2C | Choroid Plexus |
null | 10,000 | 5-HT2C | CORTEX |
null | 10,000 | 5-HT2C | Choroid Plexus |
COC1=CC2=C(C=C1)NC=C2C(CN)C(=O)OC.Cl | 324 | 5-HT2C | Choroid Plexus |
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C | 2.45 | 5-HT2C | Choroid Plexus |
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C | 2.5 | 5-HT2C | Choroid Plexus |
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C | 3.2 | 5-HT2C | Choroid Plexus |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC=C4SC.C(=CC(=O)O)C(=O)O | 1.35 | 5-HT2C | Choroid Plexus |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC=C4SC.C(=CC(=O)O)C(=O)O | 1.74 | 5-HT2C | CORTEX |
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC=C4SC.C(=CC(=O)O)C(=O)O | 5.5 | 5-HT2C | Choroid Plexus |
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CC6C(CC7=CNC8=CC=CC6=C78)N(C5)C | 0.74 | 5-HT1B | CORTEX |
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4 | 8,320 | 5-HT2C | Choroid Plexus |
CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O | 160 | 5-HT2C | Choroid Plexus |
CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O | 160 | 5-HT2C | Choroid Plexus |
CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O | 200 | 5-HT2C | CORTEX |
CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O | 6,310 | 5-HT2C | Choroid Plexus |
null | 32.4 | 5-HT2C | Choroid Plexus |
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4.C(=CC(=O)O)C(=O)O | 1,290 | 5-HT2C | Choroid Plexus |
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