Datasets:
scikit-fingerprints
/
MoleculeACE_chembl204_ki

Dataset card Data Studio Files
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Community
SMILES
stringlengths
13
526
Ki
float64
-6.39
2
O=C([C@@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc2c(c1)OCO2)N1CCC(CCF)CC1
-1.633468
N/C=N/CCCC(NC(=O)CN(CC1(c2ccccc2)CCCC1)C(=O)CCc1ccccc1)B(O)O
-0.477121
CC(C)C[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
-4.07664
Nc1ccc([C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCF)CC2)cc1
-1.113943
C[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
-4.698014
CC(C)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
-3.813581
CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CCCC1
-1.004321
CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O
-4.954243
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1
0.244125
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1
-2.55279
N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1
-3.875061
CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
-4.361728
Cc1ccc(CCC(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)cc1
-1.30103
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1
1
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
-2.198382
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NC[C@@H]1CNC(N)=N[C@@H]1C
-0.50515
COCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
-1.322219
CC1(C)C2CC1[C@]1(C)OB(C(CCC3OCCO3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
-1.39794
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccncc1
-4.230449
CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
0.412663
Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCCc2ccc3c(c2)CCO3)c1=O
-2.510277
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CN=C(N)NC1
-0
CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
-3
CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
1.508638
C[C@H]1CC(C)(C)C[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
-4.146128
CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1)C1CCCC1
-0.755875
COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3Cl)c2=O)c1
-1.318063
COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3F)c2=O)c1
-0.778151
COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3OC)c2=O)c1
-0.20412
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO)s1
-1.488551
N=C(N)c1cc2[nH]c(-c3cccc(OCC4CCCNC4)c3O)nc2cc1F
-4.69897
CC1(C)C2CC1[C@]1(C)OB(C(Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OCc3ccccc3)C(c3ccccc3)c3ccccc3)O[C@@H]1C2
1.024568
O=C(Cn1c(C(F)(F)F)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F
-1.643453
N=C(N)c1cc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2cc1F
-4.50515
N=C(N)c1cc2[nH]c(-c3cccc(OC4CCNC4)c3O)nc2cc1F
-4.69897
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(C)(C)c2ccccc2)c1=O
-0.041393
CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C1CCCC1
-1.303196
CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(-c2ccccn2)s1)C1CCCC1
-2.029384
CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
-1.262451
Cc1cnc(NCC2(c3ccc(Cl)cc3)CCC2)c(=O)n1CC(=O)NCc1cnc(N)cn1
-0.740363
COCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
-0.477121
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O
0.568636
Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O
-2.148603
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCCc2cccnc2)c1=O
0.267606
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)cc1
0.431798
Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1
-0.681241
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O
1
NCc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
-0.491362
Cc1cnc(NCC(F)(F)c2ccc(F)cc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
-0.770852
Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ccccn1
-1.176091
Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccn2)c1=O
1.376751
CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
-0.545555
COc1cccnc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
-1.176091
CN(C(=O)[C@H](Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
-0.832509
CCOc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
-3.954243
N=C(N)c1cc2[nH]c(-c3cccc(OC[C@H]4CCCN4)c3O)nc2cc1F
-4.845098
CCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
1.462181
Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c1
-0.447158
COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1
-0.724276
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)c(F)c1
-0.556303
Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F
-0
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F
-0.716003
Cc1ncccc1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
-2.447158
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)NO[Si](C)(C)C(C)(C)C)s1
-1.120574
Cc1nc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
-2.448706
N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1
-4.176091
Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccn1
-0.113943
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc(C(=N)N)s1
0.920819
CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C1CCCC1
-1.781755
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCC1CN=C(N)NC1
-0.278754
N=C(N)NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2F)c1=O)C(=O)O
0.251812
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccccn1
-2.591065
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)nc1
-2.664548
COc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1
-0.556303
CC(C)COc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
-3.875061
C[C@H]1CCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
-4.30103
CC1(C)C2CC1[C@]1(C)OB(C(CCCl)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2
-1.462398
CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
-1.278754
Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1F
-0.079181
C[C@H]1CC[C@@H](Oc2cccc(-c3nc4cc(C(=N)N)c(F)cc4[nH]3)c2O)CC1
-4
N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)nc2c1
-4.176091
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)cccc12
-1.037426
Cc1ccc(NS(=O)(=O)Cc2ccccc2F)c(=O)n1CC(=O)N[C@H](CCCN=C(N)N)C(=O)O
0.853872
Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1cnc(N)cn1
-0.991226
CCOc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
-4.491362
CC(C)COc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
-4.176091
Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ncccc1F
-0.832509
Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cccnc1
-3.079181
O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1Cl
-0.897627
Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O
-2.01368
C[C@H]1CCC[C@H](Oc2cccc(-c3nc4cc(C(=N)N)c(F)cc4[nH]3)c2O)C1
-4.342423
Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1ncccc1F
-0.623249
Cc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1
-0.724276
Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
-1.93044
Cc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1F
0.045757
COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3nc(C(=N)N)cs3)c2=O)c1
-0.770852
Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1nc(CN)cs1
-2.133539
N=C(N)c1cc2[nH]c(-c3cccc(OCC4CCCO4)c3O)nc2cc1F
-4.30103
CCC(C)(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
0.954677
O=C(Cn1ccnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ncccc1F
-2.146128