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 |
|---|---|---|---|---|---|---|
116,436,465 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc3c(c2)COC3=O)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
51,275,291 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC1(C)CCOC1CCN | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc(C)c(Nc2nc(NCCC3OCCC3(C)C)nc(NCc3ccc4[nH]c(C)cc4c3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
192,221,680 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(NCc3ccc(O)c4ncccc34)n2)c(O)c1 | HSA | 1 |
99,414,407 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)n1 | sEH | 1 |
83,099,093 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Nc1ccc([N+](=O)[O-])c(Br)c1 | COc1ncccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1 | sEH | 1 |
287,790,147 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ccc(C(=O)NC)c(F)c2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
250,842,984 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COc1cccc(F)c1CN | COc1ccc(Nc2nc(NCc3c(F)cccc3OC)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cc1OC | BRD4 | 1 |
233,797,822 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCc1ccnc(C(N)=O)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N3CCC(C(=O)N[Dy])C3)n2)c1 | HSA | 1 |
17,752,320 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSCc1nnc(CN)[nH]1.Cl | Nc1cc(Cl)c(O)c(Cl)c1 | CSCc1nnc(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)[nH]1 | BRD4 | 1 |
82,034,066 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | Cc1nn(CCN)c(C)c1Cl | CSc1ccc(CNc2nc(NCCn3nc(C)c(Cl)c3C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
284,367,378 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | Cl.Cn1cc(N)ccc1=O | C=CCOCCCNc1nc(Nc2ccc(=O)n(C)c2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
96,606,889 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2cncc(F)c2)nc(NCC2(N3CCOCC3)CC2)n1 | HSA | 1 |
72,782,652 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,199,126 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(N4CCOCC4)c3)nc(NCc3cc(Br)cc4cccnc34)n2)CC1 | sEH | 1 |
19,030,872 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cnsc2)nc(NC[C@H]2CC[C@H](C(N)=O)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
188,225,988 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Nc1ccc2c(c1)CNC2=O | O=C(N[Dy])c1ccc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3ccc4c(c3)CNC4=O)n2)cc1 | BRD4 | 1 |
82,065,752 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ncc1CN | Nc1nncs1 | Cc1cc(F)ncc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nncs2)n1 | sEH | 1 |
182,769,822 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1nc(Cl)ccc1N | Cc1nc(Cl)ccc1Nc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)n1 | BRD4 | 1 |
38,639,623 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cc(-c2ccccc2)[nH]n1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(-c3ccccc3)[nH]n2)n1 | HSA | 1 |
24,598,345 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCCn1cnnn1 | Cc1cc2cc(CN)ccc2[nH]1 | CCc1cccc(Nc2nc(NCCn3cnnn3)nc(NCc3ccc4[nH]c(C)cc4c3)n2)c1C(=O)N[Dy] | HSA | 1 |
18,405,027 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncoc2c1 | NCC1CSCCN1Cc1ccccc1 | CC(C)CC(Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2ccc3ncoc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
51,318,553 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3cccnc3C(=O)OCC)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)[nH]n1 | HSA | 1 |
187,993,701 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)sc1Br | BRD4 | 1 |
152,391,168 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCC1CS(=O)(=O)c2ccccc21 | O=C1NCc2cc(Nc3nc(NCC4CS(=O)(=O)c5ccccc54)nc(Nc4c(F)cccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,525,531 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | NCc1nc2ccccc2s1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc4ccccc4s3)nc(NCC3(C4CC4)CCCO3)n2)CC1 | sEH | 1 |
252,084,427 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1nc[nH]n1 | Cc1ccncc1Nc1nc(Nc2nc[nH]n2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | HSA | 1 |
82,848,776 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCC(C)OC(C)(C)C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(=O)[nH]1 | sEH | 1 |
81,883,511 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | Cl.NCC1OCCc2ccsc21 | COC(=O)c1cc(O)cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3OCCc4ccsc43)n2)c1 | sEH | 1 |
83,267,543 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1ccc(Cl)c(F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(Cl)c(F)c3)n2)CC1 | sEH | 1 |
252,837,232 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Cl.Cl.NCc1cncc(F)c1 | CC1=CCN(CCNc2nc(NCc3cncc(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)CC1 | HSA | 1 |
83,141,315 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cc1cc(C)c(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
235,822,832 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2ccc(O)c3ncccc23)nc(N2Cc3ccccc3C2C(=O)N[Dy])n1 | sEH | 1 |
213,655,211 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ncc(Cl)nc1Cl | CCOC(=O)c1ncccc1Nc1nc(Nc2cccc(I)c2C(=O)N[Dy])nc(Nc2ncc(Cl)nc2Cl)n1 | sEH | 1 |
295,204,885 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(Cl)ncc1Cl | NCc1nc2ccccc2s1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2nc3ccccc3s2)nc(Nc2nc(Cl)ncc2Cl)n1)C(=O)N[Dy] | HSA | 1 |
31,000,837 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccsc1Br | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ccsc3Br)nc(NCc3ccc(O)c4ncccc34)n2)cn1 | HSA | 1 |
38,199,729 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CN)C(C)(C)O1 | NCc1ccc(CN2CCCC2=O)cc1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NCC2CC(C)(C)OC2(C)C)n1 | BRD4 | 1 |
267,681,663 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCCC2CCOC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 1 |
211,244,695 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc4ncoc4c3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)sn1 | HSA | 1 |
92,387,188 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3cc4cccnc4c4ncccc34)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)cc1 | HSA | 1 |
81,909,011 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | CC1CN(S(=O)(=O)CCN)CC(C)O1 | COC(=O)c1scnc1Nc1nc(NCCS(=O)(=O)N2CC(C)OC(C)C2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,860,477 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | NCC1(Cc2ccccc2)CC1 | CN1CCN(C(=O)CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(Cc4ccccc4)CC3)n2)CC1 | sEH | 1 |
284,849,590 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1ccsc1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2ccsc2)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 1 |
152,391,862 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | HSA | 1 |
13,872,942 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cc(-c2ccccc2)[nH]n1 | CCC(CN)Oc1ccccc1C.Cl | CCC(CNc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
263,522,601 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(Nc2ccc3c(c2)OCCCO3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
81,736,172 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | CC(C)(C#N)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)cc1 | sEH | 1 |
117,825,228 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Cl.Cn1cc(N)ccc1=O | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
157,075,421 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCc1ccc(CN2CCCC2=O)cc1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
113,002,443 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)ccc1=O | BRD4 | 1 |
27,779,962 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC(=O)NCc1ccncc1 | Nc1cncc(F)c1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC(=O)NCc3ccncc3)nc(Nc3cncc(F)c3)n2)c1 | HSA | 1 |
82,594,613 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCOC4(CCOCC4)C3)nc(Nc3ccc(-n4cncn4)cc3)n2)CC1 | sEH | 1 |
83,522,261 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(Nc3cnc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
118,612,752 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1conc1CN | Cc1conc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
81,839,633 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | N#Cc1cnc2c(C#N)cnn2c1N | CCSC1CCC1(O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2c(C#N)cnc3c(C#N)cnn23)n1 | sEH | 1 |
48,201,054 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(N)cc1Cl.Cl | COc1nc(C)ccc1CN | COc1ccc(Nc2nc(NCc3ccc(C)nc3OC)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
54,739,419 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Cl.Cn1cc(N)ccc1=O | COc1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)cc1Cl | BRD4 | 1 |
82,257,482 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCC(F)(F)CC3CC3)nc(Nc3cnc(Cl)c(Cl)c3)n2)CC1 | sEH | 1 |
158,625,733 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)cc1 | HSA | 1 |
59,822,107 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)o1 | HSA | 1 |
226,887,072 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2cc(-c3cccc(OC)c3)no2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 1 |
173,672,259 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(NCCCc3nnc(C)s3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
12,491,348 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | CC(CCN)S(C)=O | CC(CCNc1nc(NCc2cncc(F)c2)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1)S(C)=O | sEH | 1 |
81,745,868 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1ncnc2[nH]cnc12 | CC(C)(C)c1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncnc4[nH]cnc34)n2)s1 | sEH | 1 |
56,371,171 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1ccc2[nH]ccc2c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3ccc4[nH]ccc4c3)nc(NCc3ccc4[nH]c(C)cc4c3)n2)cc1 | HSA | 1 |
74,855,831 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cl.NCCc1cc(Br)c(Br)s1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCCc2cc(Br)c(Br)s2)nc(NCCC2SCCS2)n1 | sEH | 1 |
214,071,363 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Br.NCc1cccc(Br)n1 | Cn1cc(Nc2nc(NCc3cccc(Br)n3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,269,868 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C1CN(CCCNc2nc(NCc3nccn3-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCN1 | sEH | 1 |
203,175,795 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | Cn1cc(Nc2nc(Nc3nc(OCc4ccccc4)c4nc[nH]c4n3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,763,468 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)nc1Cl | Nc1nc(Cl)c2cn[nH]c2n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(Cl)c4cn[nH]c4n3)nc(Nc3ncc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
202,837,457 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | COc1ccncc1CN | COC(=O)c1cncc(Nc2nc(NCc3cnccc3OC)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
18,403,045 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2nccnc2c1Br | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5nccnc5c4Br)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,278,779 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Cl.NCC1CCCC2(CCC2)C1O | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCCOC3)nc(NCC3CCCC4(CCC4)C3O)n2)CC1 | sEH | 1 |
74,599,663 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Nc1cncc(F)c1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2nc(-c3ccncc3)no2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
131,654,411 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1)Sc1ccccc1 | sEH | 1 |
74,396,376 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | C=CCOCCN | C=CCOCCNc1nc(Nc2ccc(S(C)(=O)=O)cc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,334,437 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(NC2CCC(=O)CC2)n1 | sEH | 1 |
21,574,173 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(N)cc(O)c1 | CCCCC(Nc1nc(Nc2cc(O)cc(C(=O)OC)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
237,399,686 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cccc(N2CCOCC2)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cccc(N5CCOCC5)c4)nc(NC(CC(=O)N[Dy])c4ccc(Br)cc4)n3)ccc2[nH]1 | sEH | 1 |
187,713,611 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | NCC1CCC2CC2C1 | CSSCCNc1nc(NCC2CCC3CC3C2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | sEH | 1 |
254,364,346 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1cncnc1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCc2ncc[nH]2)nc(Nc2cncnc2)n1)N[Dy] | HSA | 1 |
270,228,851 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCC(F)(F)CC1CC1 | CC(C)(CCC#N)CNc1nc(NCC(F)(F)CC2CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
166,944,876 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(NCc3ccc(OC)c(OC)c3C)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1F | BRD4 | 1 |
124,453,447 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | COc1ccc(CNc2nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c(C)c1OC | HSA | 1 |
236,466,477 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(CCN)S(C)=O | Cc1cscc1CN | Cc1cscc1CNc1nc(NCCC(C)S(C)=O)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
88,679,196 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Cl.Cn1cc(N)ccc1=O | Cc1ncccc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | BRD4 | 1 |
188,345,670 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccc3c(c2)CCC3=O)n1 | BRD4 | 1 |
123,297,964 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | COc1nc(C)ccc1CN | COC(=O)c1cncc(Nc2nc(NCc3ccc(C)nc3OC)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | HSA | 1 |
245,292,780 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Cl.NCCC(=O)NCc1ccccc1 | CNC(=O)COCCNc1nc(NCCC(=O)NCc2ccccc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | BRD4 | 1 |
82,016,468 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1ccc2c(c1)C(O)CCC2 | CS(=O)(=O)NC1CCCC1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)C(O)CCC3)n1 | sEH | 1 |
117,115,392 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC2(F)CCCCC2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
213,778,782 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | CC(CN)c1nccs1 | COc1cc(C#N)c(F)cc1Nc1nc(NCC(C)c2nccs2)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | BRD4 | 1 |
267,765,649 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2cc(Br)ccn2)n1)N[Dy] | HSA | 1 |
71,326,447 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cl.Cl.NCc1cncc(F)c1 | Cl.Nc1cc(O)ccn1 | O=C(CC[C@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2cc(O)ccn2)n1)C(=O)N[Dy])OC1CCCCC1 | HSA | 1 |
105,010,706 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cnc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)cn1 | sEH | 1 |
268,193,654 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | CC(C)(CN)CCC#N | COC(=O)c1ccc(Nc2nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc1OC | sEH | 1 |
214,297,462 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Nc1nc2c(s1)COCC2 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2nc3c(s2)COCC3)n1 | HSA | 1 |
82,835,555 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | N#Cc1c[nH]nc1N | CC(C)(CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2n[nH]cc2C#N)n1)C(=O)N1CCCC1 | sEH | 1 |
82,440,905 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(CO)CC=CC3)n2)n1 | sEH | 1 |
83,379,302 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1ccc(Cl)nc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC=C(Cl)Cl)nc(Nc3ccc(Cl)nc3Cl)n2)CC1 | sEH | 1 |
165,386,807 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3cc4cccnc4c4ncccc34)n2)c1 | sEH | 1 |
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