smiles stringlengths 6 253 ⌀ | ki float64 0 2,570,395,783B | receptor stringlengths 2 90 | source stringclasses 243
values |
|---|---|---|---|
CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O | 2.8 | 5-HT1B | STRIATUM |
CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O | 5.25 | 5-HT1B | CORTEX |
CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O | 5.25 | 5-HT1B | CORTEX |
CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O | 56.2 | 5-HT1B | CORTEX |
CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O | 5.25 | 5-HT1B | CORTEX |
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1 | 12.6 | 5-HT2C | Choroid Plexus |
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1 | 13.8 | 5-HT2C | Choroid Plexus |
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1 | 13.8 | 5-HT2C | Choroid Plexus |
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O | 100 | 5-HT2C | Choroid Plexus |
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O | 126 | 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 | 31.6 | 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 | 33.1 | 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 | 39 | 5-HT2C | CORTEX |
null | 3,152 | 5-HT2C | CORTEX |
CC(=CCC1=C(C2=C(C(=C1O)CC=C(C)C)OC(=CC2=O)C3=CC=CC=C3)O)C | 1,217 | 5-HT2C | CORTEX |
CN(C)CCC1=CNC2=C1C=C(C=C2)OC | 87.1 | 5-HT2C | Choroid Plexus |
CN(C)CCC1=CNC2=C1C=C(C=C2)OC | 100 | 5-HT2C | Choroid Plexus |
CC(CC1=CC(=C(C=C1OC)Br)OC)N | 69 | 5-HT2C | CORTEX |
CC(CC1=CC(=C(C=C1OC)Br)OC)N | 69 | 5-HT2C | CORTEX |
CC(C1=CC=CC2=NC3=C(C=CC=C3N=C21)C(=O)O)OC(=O)C(CO)OC | 47 | 5-HT2C | CORTEX |
null | 81 | 5-HT2C | CORTEX |
null | 26 | 5-HT2C | CORTEX |
CCC1=CC(=C(C=C1OC)CC(C)N)OC.Cl | 101 | 5-HT2C | CORTEX |
CC(CC1=CC(=C(C=C1OC)I)OC)N | 11.7 | 5-HT2C | Choroid Plexus |
CC(CC1=CC(=C(C=C1OC)I)OC)N | 18.6 | 5-HT2C | Choroid Plexus |
CC(CC1=CC(=C(C=C1OC)I)OC)N | 18.6 | 5-HT2C | Choroid Plexus |
CC(CC1=CC(=C(C=C1OC)I)OC)N | 18.6 | 5-HT2C | Choroid Plexus |
CC(CC1=CC(=C(C=C1OC)I)OC)N | 30 | 5-HT2C | CORTEX |
CC1=CC(=C(C=C1OC)CC(C)N)OC | 193 | 5-HT2C | CORTEX |
CC1=CC(=C(C=C1OC)CC(C)N)OC | 94 | 5-HT2C | CORTEX |
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O | 10,000 | 5-HT2C | Choroid Plexus |
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O | 10,000 | 5-HT2C | Choroid Plexus |
C1=CC(=C(C=C1CCN)O)O | 6,030 | 5-HT2C | Choroid Plexus |
C1=CC(=C(C=C1CCN)O)O | 10,000 | 5-HT2C | Choroid Plexus |
C1=CC(=C(C=C1CCN)O)O | 10,000 | 5-HT2C | Choroid Plexus |
C1=CC(=C(C=C1CCN)O)O | 10,000 | 5-HT2C | Choroid Plexus |
C1=CC(=C(C=C1CCN)O)O | 10,000 | 5-HT2C | Choroid Plexus |
C1=CC(=C(C=C1CCN)O)O | 10,000 | 5-HT2C | Choroid Plexus |
C1=CC(=C(C=C1CCN)O)O | 10,000 | 5-HT2C | Choroid Plexus |
C1=CC(=C(C=C1CCN)O)O | 10,000 | 5-HT2C | C. PLEXUS TUM |
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1 | 840 | 5-HT1B | CORTEX |
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1 | 4,790 | 5-HT1B | CORTEX |
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1 | 4,790 | 5-HT1B | CORTEX |
null | 14 | 5-HT2C | CORTEX |
CNCC(C1=CC(=C(C=C1)O)O)O | 10,000 | 5-HT2C | C. PLEXUS TUM |
CC(C)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O | 31.6 | 5-HT2C | Choroid Plexus |
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C | 50 | 5-HT2C | Choroid Plexus |
CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C | 56.2 | 5-HT2C | Choroid Plexus |
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O | 2,140 | 5-HT2C | Choroid Plexus |
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O | 10,000 | 5-HT2C | Choroid Plexus |
CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F | 174 | 5-HT2C | Choroid Plexus |
CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F | 2,570 | 5-HT2C | Choroid Plexus |
CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C.Cl | 10,000 | 5-HT2C | Choroid Plexus |
CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C.Cl | 10,000 | 5-HT2C | Choroid Plexus |
CC1(CC(=O)N(C(=O)C1)CCCCN2CCN(CC2)C3=NC=CC=N3)C.Cl | 10,000 | 5-HT2C | Choroid Plexus |
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F | 2,107 | 5-HT2C | C. PLEXUS TUM |
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F | 4,600 | 5-HT2C | Choroid Plexus |
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F | 10,000 | 5-HT2C | Choroid Plexus |
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F | 10,000 | 5-HT2C | Choroid Plexus |
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F | 10,000 | 5-HT2C | Choroid Plexus |
CC1=C2C(=C3C=CC(=CC3=N2)OC)C=CN1 | 10,000 | 5-HT2C | Choroid Plexus |
CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O | 10,000 | 5-HT2C | Choroid Plexus |
C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O | 10,000 | 5-HT2C | Choroid Plexus |
CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43 | 10,000 | 5-HT2C | Choroid Plexus |
CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43 | 10,000 | 5-HT2C | Choroid Plexus |
CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43 | 10,000 | 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 | CORTEX |
C1CN=C(N1)C2COC3=CC=CC=C3O2 | 10,000 | 5-HT2C | Choroid Plexus |
C1CN=C(N1)C2COC3=CC=CC=C3O2 | 10,000 | 5-HT2C | Choroid Plexus |
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 | 100 | 5-HT2C | Choroid Plexus |
COC1=CC2=C(C=C1)NC=C2C(CN)C(=O)OC.Cl | 324 | 5-HT2C | Choroid Plexus |
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4.Cl | 3,306 | 5-HT2C | CORTEX |
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4.Cl | 10,000 | 5-HT2C | Choroid Plexus |
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4.Cl | 10,000 | 5-HT2C | Choroid Plexus |
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4.Cl | 10,000 | 5-HT2C | Choroid Plexus |
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4.Cl | 10,000 | 5-HT2C | Choroid Plexus |
CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O.Cl | 8,130 | 5-HT2C | Choroid Plexus |
CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O.Cl | 8,130 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 13 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 28 | 5-HT2C | C. PLEXUS TUM |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 30 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 30.1 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 49 | 5-HT2C | CORTEX |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 50 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 60.3 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 75.9 | 5-HT2C | CORTEX |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 97.7 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 97.7 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 97.7 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 97.7 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 97.7 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 97.7 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 97.7 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 100 | 5-HT2C | Choroid Plexus |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 100 | 5-HT2C | CORTEX |
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O | 129 | 5-HT2C | Choroid Plexus |
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