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 |
|---|---|---|---|---|---|---|
83,530,811 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Nc1ccc(F)cc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(CO)CCOC3)nc(Nc3ccc(F)cc3Cl)n2)CC1 | sEH | 1 |
82,094,960 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1nnc(N)s1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4nnc(C)s4)n3)n2)cc1 | sEH | 1 |
81,920,210 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(F)(F)C3(OC)CCOCC3)n2)o1 | sEH | 1 |
83,838,233 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(OCc1ccccc1)N1CCc2nc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4nc(Cl)ccc4Cl)n3)sc2C1 | sEH | 1 |
187,863,775 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cn[nH]c1 | O=C(N[Dy])c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3cn[nH]c3)n2)cc1 | HSA | 1 |
16,850,957 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1cncnc1 | CC(C)(C)OCC(Nc1nc(NCc2cncc(F)c2)nc(Nc2cncnc2)n1)C(=O)N[Dy] | sEH | 1 |
188,190,798 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | NCc1nccs1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nccs3)nc(NCc3c[nH]c4ccccc34)n2)cc1 | BRD4 | 1 |
82,179,068 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1conc1CN | Cc1conc1CNc1nc(NCC=Cc2cccnc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,398,575 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Nc1ncnc(=O)[nH]1 | Cn1ccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncnc(=O)[nH]2)n1 | sEH | 1 |
82,475,663 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])C1CCC(CNc2nc(NCCC3OCCc4ccccc43)nc(Nc3[nH]c(=O)ncc3F)n2)CC1 | sEH | 1 |
82,394,009 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | NCCc1ncc(Br)s1 | Cn1cc(CNc2nc(NCCc3ncc(Br)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
17,602,254 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(F)c(F)cc1N | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(Nc2cc(F)c(F)cc2C(=O)OC)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
109,207,623 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(Nc2ccc(OC)c(OC)c2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
164,979,859 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC=Cc4cccnc4)nc(Nc4cc(C(=O)N[Dy])ccc4C(=O)O)n3)ccc2[nH]1 | HSA | 1 |
90,636,955 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cc1cc2cc(CN)ccc2[nH]1 | COC1(OC)CC(CNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)C1 | HSA | 1 |
190,951,641 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Nc1ccc2c(c1)CNC2=O | COc1cnc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)cn1 | BRD4 | 1 |
148,820,446 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1cc(Br)cc(F)c1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2nc3cccc(Br)n3n2)n1 | HSA | 1 |
39,033,259 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCC=Cc1cccnc1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC=Cc2cccnc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
83,104,553 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)n1 | sEH | 1 |
83,535,614 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCC2(O)CCCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
109,540,497 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
124,251,455 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1ccnc(-c2ccccc2)c1 | CC(CNc1nc(Nc2ccnc(-c3ccccc3)c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
162,443,699 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ccnc(-c2ccccc2)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)nc(Nc2ccnc(-c3ccccc3)c2)n1 | sEH | 1 |
19,874,607 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1Cl.Cl | Cl.NCc1cnc(Cl)s1 | CCC(C)C(Nc1nc(NCc2cnc(Cl)s2)nc(Nc2ccc(OC)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
19,963,551 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(F)ccc1N | Cl.Cl.NCc1nc2c(s1)CCC2 | CCC(C)C(Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ccc(F)cc2C)n1)C(=O)N[Dy] | BRD4 | 1 |
81,968,021 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | COC1(OC)CC(CN)C1 | COc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC(OC)(OC)C3)n2)cc1C#N | sEH | 1 |
13,175,427 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ccc(O)c(N)c1 | Cc1conc1CN | CCOC(=O)c1ccc(O)c(Nc2nc(NCc3nocc3C)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
163,927,168 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCCc1nccn1C(F)F | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCCc3nccn3C(F)F)nc(NCc3cncc(F)c3)n2)c1 | HSA | 1 |
50,137,518 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1ccc2c(c1)CNC2=O | CC(=O)SCCNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | BRD4 | 1 |
13,510,497 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ncc(N)cc1Br | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cnc(C)c(Br)c2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,577,642 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1 | sEH | 1 |
13,948,734 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)n(-c2ccccc2)n1 | BRD4 | 1 |
246,143,246 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(CNc1nc(Nc2cnc(Br)cn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
53,553,462 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | CNC(=O)c1ccc(N)cc1F | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | CNC(=O)c1ccc(Nc2nc(NCC(O)c3ccc(Cl)s3)nc(Nc3c(C(=O)N[Dy])ccc(C)c3C)n2)cc1F | BRD4 | 1 |
169,376,335 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc2nccn2c1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc3nccn3c2)n1 | HSA | 1 |
83,145,695 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Nc1n[nH]c2cc(F)ccc12 | Cc1cc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3n[nH]c4cc(F)ccc34)n2)cc(Cl)n1 | sEH | 1 |
179,145,139 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CSSCCN.Cl | CSSCCNc1nc(NCC=Cc2cccnc2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | HSA | 1 |
292,488,265 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCc3cncc(F)c3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)cc1CN1CCOCC1 | HSA | 1 |
291,318,361 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ncc(C)s3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)n[nH]1 | HSA | 1 |
187,411,935 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCCSC(C)=O)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)o1 | BRD4 | 1 |
272,404,489 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1ncnc(=O)[nH]1 | CC(C)(C)c1nnc(CNc2nc(Nc3ncnc(=O)[nH]3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)s1 | HSA | 1 |
83,606,126 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(NCc4cccc(C(F)(F)F)n4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc2O1 | sEH | 1 |
21,576,559 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc2cccnc2c2ncccc12 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | CCCCC(Nc1nc(NCC(O)c2ccc(Cl)s2)nc(Nc2cc3cccnc3c3ncccc23)n1)C(=O)N[Dy] | HSA | 1 |
18,360,772 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)cn1 | Cl.NCc1nnc2ncccn12 | CC(C)CC(Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc(N3CCOCC3)cn2)n1)C(=O)N[Dy] | HSA | 1 |
75,072,594 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cl.NCc1cc(F)c(Cl)cc1F | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2cccc3[nH]ccc23)n1 | BRD4 | 1 |
272,516,596 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Nc1ccc2c(c1)CC(=O)N2 | CN1CC2(CCC1CNc1nc(Nc3ccc4c(c3)CC(=O)N4)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n1)CC2 | HSA | 1 |
72,270,228 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Cc1nc(CCN)sc1C | Cc1cc(Nc2nc(NCCc3nc(C)c(C)s3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
13,580,662 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(NCc3cncc(F)c3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1)CC2 | HSA | 1 |
83,309,600 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(NCc3nc4c(F)c(F)ccc4[nH]3)n2)CC1 | sEH | 1 |
18,355,824 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2)c(F)c1 | CS(=O)(=O)c1ccc(N)cc1 | CC(C)CC(Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)nc(Nc2ccc(N3CCOCC3)c(F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
203,294,801 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | sEH | 1 |
53,172,886 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])nc(Nc3cc4cccnc4c4ncccc34)n2)[nH]1 | HSA | 1 |
82,901,522 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | COc1ncccc1N | CCOC(=O)c1cnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccnc3OC)n2)cn1 | sEH | 1 |
81,910,229 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Cn1nccc1[C@@H]1OCC[C@H]1CN | COC(=O)c1scnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)n1 | sEH | 1 |
229,211,322 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Nc1nc2ccc(Cl)cc2s1 | Cc1cnc(Cl)cc1Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
195,514,298 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1ccc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(NCc3ccc(O)c4ncccc34)n2)cn1 | sEH | 1 |
14,683,460 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3nccn3-c3ccccc3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)n1 | sEH | 1 |
69,657,227 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cnc(Cl)c(Cl)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3cnc(Cl)c(Cl)c3)n2)cc1 | sEH | 1 |
74,395,950 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | NCCS(=O)Cc1ccccc1 | CS(=O)(=O)Nc1cccc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
19,372,227 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
273,193,608 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)cc1OC | BRD4 | 1 |
213,614,059 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCCCCC3(C)OCCO3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)c(C)o1 | HSA | 1 |
96,826,227 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | BRD4 | 1 |
197,705,147 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | O=C(N[Dy])c1cc(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(NCc3cncc(F)c3)n2)ccc1Cl | sEH | 1 |
191,537,391 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(Nc4ccc(C(=O)N[Dy])cc4F)nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])n3)CCCO2)cn1 | BRD4 | 1 |
271,785,728 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCc2cncc(F)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 1 |
123,500,279 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1ccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)nn1 | sEH | 1 |
82,015,403 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4CCCC4NS(C)(=O)=O)n3)cc12 | sEH | 1 |
190,595,287 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | HSA | 1 |
83,581,304 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(NCCc3coc4ccccc34)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
163,533,560 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2c(s1)COCC2 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3c(s2)COCC3)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | sEH | 1 |
167,164,239 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCCN3CCS(=O)CC3)nc(NCc3ccc(CN4CCCC4=O)cc3)n2)c1 | BRD4 | 1 |
45,870,721 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cnc(CN)o1.Cl | CCOC(=O)c1ncccc1Nc1nc(NCc2ncc(C)o2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | HSA | 1 |
83,409,260 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | NCc1cnn(Cc2ccccc2)c1 | O=C(NCCNc1nc(NCc2cnn(Cc3ccccc3)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1ccn[nH]1 | sEH | 1 |
167,891,140 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | CCOC(=O)c1ncccc1Nc1nc(NCc2c(C)cc(C)[nH]c2=O)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | HSA | 1 |
83,452,412 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(NCc2cnoc2C2CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,427,894 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | NCc1cnn(Cc2ccccc2)c1 | N#Cc1ncc(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
103,445,011 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Nc1ccc2nccn2c1 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(Nc2ccc3nccn3c2)nc(Nc2nc(-c3cccnc3)cs2)n1 | HSA | 1 |
259,313,325 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CC(=O)SCCN.Cl | N#Cc1cccnc1N | CC(=O)SCCNc1nc(Nc2ncccc2C#N)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
284,646,520 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1cncc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1 | HSA | 1 |
128,326,830 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2cc(Cl)ncn2)n1 | BRD4 | 1 |
74,851,094 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCCc1ccno1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCc2ccno2)nc(NCCC2CSC2)n1 | sEH | 1 |
121,786,724 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(Nc2cc(Cl)ncn2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1)c1c(Cl)cccc1Cl | sEH | 1 |
117,004,698 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(Nc3cccnc3C)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)o1 | BRD4 | 1 |
59,302,876 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)n1 | HSA | 1 |
18,226,611 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(F)cccc1N1CCCC1 | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(NCc3c(F)cccc3N3CCCC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1C | BRD4 | 1 |
285,292,641 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | NCc1cccc(C(=O)N2CCCC2)c1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1 | BRD4 | 1 |
189,988,045 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | NCc1sncc1Br | Cc1ccncc1Nc1nc(NCc2sncc2Br)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | HSA | 1 |
82,410,422 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)c(C#N)c2)n1 | sEH | 1 |
83,276,012 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(NCCc3nccn3C(F)F)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
82,546,160 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4c5c(cc6c4CCC6)CCC5)n3)ccc21 | sEH | 1 |
129,917,221 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1nnn[nH]1 | COc1ccc(O)c(Nc2nc(Nc3nnn[nH]3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 1 |
69,500,809 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(Cl)nc(Cl)n1 | Nc1nc2cccc(Br)n2n1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(Nc3cc(Cl)nc(Cl)n3)nc(Nc3nc4cccc(Br)n4n3)n2)cc1 | HSA | 1 |
188,384,827 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | NCc1noc2c1COCC2 | O=C(N[Dy])c1ccc(Nc2nc(NCc3noc4c3COCC4)nc(Nc3cccc4cnccc34)n2)cc1 | HSA | 1 |
162,650,858 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCSSC)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)cc1 | sEH | 1 |
212,332,725 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ccc3nccnc3c2)n1 | BRD4 | 1 |
3,765,530 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC(C)(C)c1cc(N)n[nH]1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc(C(C)(C)C)[nH]n2)n1 | sEH | 1 |
229,269,813 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)c(C)s1 | BRD4 | 1 |
17,057,915 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccnc(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(C#N)ccn4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
189,844,780 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | NCc1ccon1 | COc1ccc(O)c(Nc2nc(NCc3ccon3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)c1 | HSA | 1 |
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