id int64 553 295M | buildingblock1_smiles stringclasses 271
values | buildingblock2_smiles stringclasses 693
values | buildingblock3_smiles stringclasses 866
values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3
values | binds int64 0 1 |
|---|---|---|---|---|---|---|
74,993,030 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccc(F)c(Cl)c2F)n1 | sEH | 1 |
82,091,225 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)ccc1N | CC1(C)NC(=O)N(CCCN)C1=O.Cl | Cc1cc(O)ccc1Nc1nc(NCCCN2C(=O)NC(C)(C)C2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
21,207,692 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | CCCCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)C(=O)N[Dy] | sEH | 1 |
155,174,875 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCC=Cc2cccnc2)nc(Nc2nc3c(s2)COCC3)n1 | HSA | 1 |
9,816,745 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=C1CCC(CN)CC1.Cl | Nc1nc(Br)cn2ccnc12 | C=CC[C@H](Nc1nc(NCC2CCC(=C)CC2)nc(Nc2nc(Br)cn3ccnc23)n1)C(=O)N[Dy] | HSA | 1 |
52,965,886 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Nc1ccc2ncoc2c1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2ccc3ncoc3c2)n1 | HSA | 1 |
27,807,427 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NCC3CCN(c4ccc(Br)cc4)C3)n2)c1 | HSA | 1 |
74,808,663 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cc1ncccc1N | Cc1ncccc1Nc1nc(NC2=NC(=O)CS2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
190,447,698 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2Cl)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
182,307,732 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Cc1nn(CCN)c(C)c1Cl | Cc1cc(Nc2nc(NCCn3nc(C)c(Cl)c3C)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)ccc1O | BRD4 | 1 |
82,140,053 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | CC(CN)S(C)=O | Cc1nc(Cl)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)S(C)=O)n1 | sEH | 1 |
52,880,096 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCC2CC2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
82,700,021 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | N#Cc1ccnc(N)c1 | N#Cc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4cnccc34)n2)c1 | sEH | 1 |
82,796,636 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | N#Cc1cnn(-c2ccccc2)c1N | C#CCOc1cccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c(C#N)cnn3-c3ccccc3)n2)c1 | sEH | 1 |
36,459,739 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1cncc(F)c1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(OC)cc3C(=O)N[Dy])n2)[nH]1 | HSA | 1 |
200,961,293 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.Cl.NCCC(=O)Nc1ccncc1 | O=C(CCNc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1)Nc1ccncc1 | sEH | 1 |
28,821,809 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1ccncn1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccncn2)n1 | sEH | 1 |
119,597,694 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)s1 | BRD4 | 1 |
81,711,674 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | NCc1ccon1 | C#Cc1ccc(Nc2nc(NCc3ccon3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
69,636,790 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccc2ocnc12 | NCCC1CSC1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCCC3CSC3)nc(Nc3cccc4ocnc34)n2)cc1 | HSA | 1 |
159,570,142 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2c(Br)cccc2s1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3nc4c(Br)cccc4s3)n2)c1 | HSA | 1 |
82,528,202 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | NCc1nccs1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nccs3)nc(NCc3ccccc3N3CCOCC3)n2)CC1 | sEH | 1 |
229,305,891 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(NCc2ccc3ccccc3n2)nc(NCc2ncc[nH]2)n1 | BRD4 | 1 |
19,017,245 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nccs1 | CC(OC(C)(C)C)C(Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nccs2)n1)C(=O)N[Dy] | sEH | 1 |
82,364,027 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCc2cnoc2C2CC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
185,017,130 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(Cl)c(F)c4)nc(Nc4ccc(C(=O)N[Dy])c(Cl)c4)n3)ccc2[nH]1 | sEH | 1 |
81,947,369 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Cc1nc(CN)oc1C.Cl.Cl | COc1cc(C#N)c(F)cc1Nc1nc(NCc2nc(C)c(C)o2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
163,320,737 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | C=C(C)COCCN.Cl | C=C(C)COCCNc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2cccc3cnccc23)n1 | sEH | 1 |
29,228,497 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ccc(Cn2ccnc2)cc1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
177,487,870 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cc(I)ccc2C(=O)N[Dy])nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
107,029,449 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1ccc(NC(=O)c2ccco2)cc1 | COc1ccc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
159,234,871 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | Nc1nnn[nH]1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3nnn[nH]3)n2)c1 | HSA | 1 |
248,071,307 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NCCC2CSC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | sEH | 1 |
47,843,966 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2cccc3ocnc23)n1 | sEH | 1 |
265,736,132 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cccc3ocnc23)n1)N[Dy] | sEH | 1 |
64,136,278 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc([N+](=O)[O-])cn1 | Nc1nc2ccccc2[nH]1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(Nc3nc4ccccc4[nH]3)n2)cc1 | HSA | 1 |
81,748,940 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CCN1CCN(Cc2ccc(N)nc2)CC1 | CCN1CCN(Cc2ccc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC(C)(C)CCC#N)n3)nc2)CC1 | sEH | 1 |
81,949,784 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cc1cc(N)ncc1[N+](=O)[O-] | COc1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)c([N+](=O)[O-])cn3)n2)c(Br)cn1 | sEH | 1 |
82,056,977 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1cnc(Cl)nc1 | Cc1cc(C)nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)nc3)n2)n1 | sEH | 1 |
45,175,916 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | N#Cc1ccsc1N | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCc2cncc(F)c2)nc(Nc2sccc2C#N)n1 | sEH | 1 |
82,726,322 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | NCC1(C2CC2)CCCO1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(C4CC4)CCCO3)nc(Nc3cnc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
244,961,308 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ccc(N5CCCC5=O)cc4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)nc12 | HSA | 1 |
72,105,423 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | CC(CCN)S(C)=O | COC(=O)c1nccnc1Nc1nc(NCCC(C)S(C)=O)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,539,191 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Nc1ccnc(Cl)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccnc(-n4cncn4)c3)nc(Nc3ccnc(Cl)c3)n2)CC1 | sEH | 1 |
82,255,505 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(F)(F)C2CC2)n1 | sEH | 1 |
113,402,856 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cn1nnc(N)n1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3nnn(C)n3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | BRD4 | 1 |
83,491,661 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cl.NCCn1cnc2sccc2c1=O | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCCn2cnc3sccc3c2=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
52,488,544 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | N#Cc1c[nH]nc1N | COC(=O)c1cncc(Nc2nc(Nc3n[nH]cc3C#N)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
83,511,248 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4cc(C#N)ccn4)n3)nc12 | sEH | 1 |
168,311,809 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCC(=O)NC2(C#N)CC2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | HSA | 1 |
83,842,313 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)n1 | sEH | 1 |
270,503,011 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NCC(O)CS(C)=O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)sn1 | HSA | 1 |
30,434,313 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | NCCS(=O)Cc1ccccc1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2cnc(Cl)cc2Cl)n1 | BRD4 | 1 |
82,096,199 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | CC1(C)NC(=O)N(CCCN)C1=O.Cl | Cc1ccc(C#N)cc1Nc1nc(NCCCN2C(=O)NC(C)(C)C2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
244,094,462 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1cc(-c2cccc(Br)c2)no1 | CC(CNc1nc(Nc2cc(-c3cccc(Br)c3)no2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
81,946,472 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Nc1cccc(OC(F)F)c1 | COc1cc(Br)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(OC(F)F)c2)n1 | sEH | 1 |
208,205,348 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1nnsc1CN | CCOC(=O)c1ncccc1Nc1nc(NCc2snnc2C)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | sEH | 1 |
83,586,128 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Nc1cccnc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(Nc3cccnc3Cl)n2)CC1 | sEH | 1 |
113,830,614 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc2ccccc2o1 | Cn1cc(Nc2nc(Nc3nc4ccccc4o3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1=O | BRD4 | 1 |
202,686,110 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1ccc(F)c([N+](=O)[O-])c1 | CC(C)(CCC#N)CNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | sEH | 1 |
192,961,134 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Nc1ccc2c(c1)COC2=O | CCON(C)C(=O)CNc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | BRD4 | 1 |
162,507,048 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | COC(=O)c1cc(Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)ccc1Cl | BRD4 | 1 |
82,730,678 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1ccc(C(=O)N2CCOCC2)cc1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(Nc3cncc(Cl)n3)n2)CC1 | sEH | 1 |
234,651,023 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1ccnc(Cl)c1N | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1ccnc(Cl)c1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N2CC(C(=O)N[Dy])C2)n1 | sEH | 1 |
17,667,249 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(N)cccc1F | Nc1cccc2ncccc12 | COc1c(F)cccc1Nc1nc(Nc2cccc3ncccc23)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
207,458,239 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Cl.Cl.NCc1nc2c(s1)CCC2 | Cn1cncc1CNc1nc(NCc2nc3c(s2)CCC3)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 1 |
83,530,394 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCC3(CO)CCOC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc(=O)n(C)c1=O | sEH | 1 |
74,557,543 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCC=Cc3cccnc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc(=O)n(C)c1=O | HSA | 1 |
81,991,004 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | Cl.NCC(F)(F)C1CC1 | COc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(F)(F)C3CC3)n2)n1 | sEH | 1 |
169,891,687 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3cncc(F)c3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)c1C | HSA | 1 |
217,279,369 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCC=Cc2cccnc2)nc(Nc2cccnc2C(=O)N[Dy])n1 | HSA | 1 |
102,193,213 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | HSA | 1 |
168,627,317 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(Nc3cc(CO)ccn3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)c1 | sEH | 1 |
261,256,527 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(C[C@@H](Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccs1)N[Dy] | BRD4 | 1 |
226,867,194 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3ccc(OC)c(OC)c3C)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)sc1Br | BRD4 | 1 |
83,013,974 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | NCc1ccc(NC(=O)c2ccco2)cc1 | COC1(OC)CC(CNc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
82,333,445 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | NCc1nc2ccccc2s1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(NCc3nc4ccccc4s3)n2)CC1 | sEH | 1 |
82,510,622 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | COc1ccncc1CN | COc1ccncc1CNc1nc(NCc2cc(=O)c(O)co2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
258,968,918 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NCCC1CSC1 | Nc1n[nH]c2cc(F)ccc12 | O=C(C[C@@H](Nc1nc(NCCC2CSC2)nc(Nc2n[nH]c3cc(F)ccc23)n1)c1cccc(Cl)c1)N[Dy] | sEH | 1 |
71,931,039 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cccc(C(C)=O)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,418,224 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cl.NCCNC(=O)c1ccno1 | O=C(NCCNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1ccno1 | sEH | 1 |
82,913,528 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | CCOc1cc(N)ccn1 | CCOCCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccnc(OCC)c2)n1 | sEH | 1 |
190,954,072 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2cncc(OC)c2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 1 |
182,936,071 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
123,498,499 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(C)c(Br)c4)nc(N[C@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
260,402,706 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CC(=O)SCCN.Cl | Nc1ccccc1-c1nnn[nH]1 | CC(=O)SCCNc1nc(Nc2ccccc2-c2nnn[nH]2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | BRD4 | 1 |
287,839,838 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cc1cc2cc(CN)ccc2[nH]1 | COC1(OC)CC(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)C1 | sEH | 1 |
134,827,395 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
285,045,831 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | CC1(C)CC(CN)C(C)(C)O1 | Cn1ncc2cc(Nc3nc(NCC4CC(C)(C)OC4(C)C)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
209,060,756 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | sEH | 1 |
83,093,306 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | CC1(CN)CCC2(CC1)OCCO2 | COc1nc(Cl)ncc1Nc1nc(NCC2(C)CCC3(CC2)OCCO3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,418,438 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | NCC1CC2(CC2)CO1 | N#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC4(CC4)CO3)n2)cc1C(F)(F)F | sEH | 1 |
83,500,070 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | CC(CN)Sc1ccccc1 | CC(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(F)c(C#N)c2)n1)Sc1ccccc1 | sEH | 1 |
209,933,367 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3cccc(C(=O)N[Dy])c3)n2)ccc1=O | BRD4 | 1 |
249,274,978 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cc4cccnc4c4ncccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)o1 | HSA | 1 |
264,123,817 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCCCN2CCNC(=O)C2)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1)N[Dy] | HSA | 1 |
82,839,341 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | NCc1ccsc1 | CC(C)(CCS(C)(=O)=O)CNc1nc(NCc2ccsc2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
273,066,464 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | NCc1ccsc1Br | N#Cc1c(F)cccc1Nc1nc(NCc2ccsc2Br)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 1 |
81,921,614 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Nc1ccc2c(c1)COC2=O | COC1(C(F)(F)CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)COC4=O)n2)CCOCC1 | sEH | 1 |
92,673,434 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.NCCc1cc(Br)c(Br)s1 | CC1(CCCCNc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)OCCO1 | sEH | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.