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 |
|---|---|---|---|---|---|---|
84,062,614 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(Nc3ccc(F)c(C(=O)OC)c3)n2)cs1 | HSA | 0 |
150,211,844 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])c1cc(F)c(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3ccc4c(c3)CNC4=O)n2)c(F)c1 | sEH | 0 |
248,756,056 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(Nc3cc(C)cc(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc1O | HSA | 0 |
284,425,480 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | CC(C)(C)c1cc(N)n[nH]1 | CC1(CCCCNc2nc(Nc3cc(C(C)(C)C)[nH]n3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)OCCO1 | HSA | 0 |
162,790,072 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)Nc1nccs1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCC(=O)Nc2nccs2)nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)n1)NCc1ccccc1 | HSA | 0 |
108,195,758 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCc3c(C)cc(C)[nH]c3=O)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)n1 | sEH | 0 |
131,701,294 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(Nc4ccc5cn[nH]c5c4)nc(N[C@H]4CC[C@@H](C(=O)N[Dy])C4)n3)sc2c1 | HSA | 0 |
58,241,584 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1ccc[n+]([O-])c1 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Cc1ccc(Nc2nc(NCc3ccc[n+]([O-])c3)nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
240,773,877 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | CC1Cc2cc(CN)ccc2O1 | C#Cc1cccc(Nc2nc(NCc3ccc4c(c3)CC(C)O4)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)c1 | BRD4 | 0 |
197,430,453 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | NCCC1SCCS1 | COc1c(F)ccc(F)c1CNc1nc(NCCC2SCCS2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
287,755,773 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | NCCc1nccc(C2CC2)n1 | CCSCCNc1nc(NCCc2nccc(C3CC3)n2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
195,633,111 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | NCC1CCCn2ccnc21 | O=C(N[Dy])c1ccc(Nc2nc(NCCNC(=O)c3ccno3)nc(NCC3CCCn4ccnc43)n2)cn1 | BRD4 | 0 |
171,119,513 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Nc1n[nH]c2cc(F)ccc12 | CC1(C)OB(c2ccc(Nc3nc(Nc4cc(Cl)ncc4C(=O)N[Dy])nc(Nc4n[nH]c5cc(F)ccc45)n3)cc2)OC1(C)C | sEH | 0 |
89,179,355 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)cc1Cl | sEH | 0 |
238,589,757 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1noc2ccc(F)cc12 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(CC1(CNc2nc(NCc3ccc4scnc4c3)nc(Nc3noc4ccc(F)cc34)n2)CCCCC1)N[Dy] | BRD4 | 0 |
168,576,613 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCc3c[nH]c4ccccc34)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)cn1 | HSA | 0 |
202,640,266 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc(F)cc3C(=O)N[Dy])nc(Nc3noc4ccc(F)cc34)n2)[nH]1 | HSA | 0 |
163,916,668 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(NCc3ccc4ccccc4n3)n2)c1 | HSA | 0 |
33,254,771 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(Nc3cc(OC)c(OC)cc3C(=O)N[Dy])n2)[nH]1 | sEH | 0 |
69,466,106 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)ncc1[N+](=O)[O-] | sEH | 0 |
229,980,490 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)c1 | HSA | 0 |
275,024,254 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1conc1CN | Cc1conc1CNc1nc(NCCc2nc3c(s2)COCC3)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | HSA | 0 |
105,980,434 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Cl.NCC1CCCC2(CCC2)C1O | CS(=O)(=O)NC1CCCC1CNc1nc(NCC2CCCC3(CCC3)C2O)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | HSA | 0 |
44,242,962 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Nc1cc[nH]c(=O)n1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(Nc2cc[nH]c(=O)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
6,866,218 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(Br)cncc1CN.Cl.Cl | CCc1cc(N)n[nH]1 | C=CCC(Nc1nc(NCc2cncc(Br)c2C)nc(Nc2cc(CC)[nH]n2)n1)C(=O)N[Dy] | HSA | 0 |
150,013,446 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(NCCC(=O)NC2CCCC2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1)Oc1ccc(Cl)cc1 | BRD4 | 0 |
260,821,045 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cc1nccn1-c1ncccc1CN | Cl.Cl.NCC(O)c1ccncc1 | Cc1nccn1-c1ncccc1CNc1nc(NCC(O)c2ccncc2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | HSA | 0 |
200,629,420 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | CNC(=O)COCCNc1nc(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)OC)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | HSA | 0 |
193,714,946 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | NCc1ccncn1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccncn3)nc(Nc3cc(N4CCCC4)ccn3)n2)c(OC(F)(F)F)c1 | sEH | 0 |
133,757,143 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3cc(Br)ccc3CO)n2)c(Br)c1 | HSA | 0 |
280,683,636 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Cl.Cl.NCc1nc2c(s1)CCC2 | Cn1ccnc1Nc1nc(NCc2nc3c(s2)CCC3)nc(N2CCC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
106,530,838 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])[C@H](Cc1cccs1)Nc1nc(Nc2cc(Cl)ccn2)nc(Nc2nc3cccc(Br)n3n2)n1 | HSA | 0 |
2,209,808 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | CC(=O)c1cccc(N)c1 | C#CC[C@@](C)(Nc1nc(Nc2cccc(C(C)=O)c2)nc(Nc2ccccc2N2CCN(C(=O)OC(C)(C)C)CC2)n1)C(=O)N[Dy] | sEH | 0 |
8,271,913 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Nc1nc(F)nc2nc[nH]c12 | C=CCC[C@@H](Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2nc(F)nc3nc[nH]c23)n1)C(=O)N[Dy] | HSA | 0 |
187,394,156 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | NCC1CCCn2ccnc21 | C#Cc1ccc(Nc2nc(NCC3CCCn4ccnc43)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)cc1 | sEH | 0 |
178,308,197 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C1CSC(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)=N1 | sEH | 0 |
68,957,631 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CSC1(CN)CCOCC1.Cl | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCC2(SC)CCOCC2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | BRD4 | 0 |
36,483,288 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cn1cc(N)ccc1=O | Cl.NCC1CC12CCOCC2 | COc1ccc(Nc2nc(NCC3CC34CCOCC4)nc(Nc3ccc(=O)n(C)c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
4,361,148 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C#Cc1ccc(N)cc1 | Cc1sc(C)c(CN)c1Br.Cl | C#CC[C@H](Nc1nc(NCc2c(C)sc(C)c2Br)nc(Nc2ccc(C#C)cc2)n1)C(=O)N[Dy] | BRD4 | 0 |
156,330,619 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Nc1ccc(CC2COC(=O)N2)cc1 | N#Cc1ccc(CNc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)nc1 | HSA | 0 |
27,570,042 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1c(N)cccc1F | COc1cc2nc(Cl)nc(N)c2cc1OC | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cccc(F)c3C)nc(Nc3nc(Cl)nc4cc(OC)c(OC)cc34)n2)c1 | BRD4 | 0 |
49,807,866 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Cn1cc(C(F)F)c(CN)n1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCCNC(=O)c2cccnc2)nc(NCc2nn(C)cc2C(F)F)n1 | BRD4 | 0 |
38,017,814 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cccc(-n2cncn2)c1 | COc1cc(C#N)c(F)cc1N | COc1ccc([C@H](Nc2nc(Nc3cccc(-n4cncn4)c3)nc(Nc3cc(F)c(C#N)cc3OC)n2)C(=O)N[Dy])cc1 | sEH | 0 |
107,693,078 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2ccc(N3CCOCC3)cn2)n1 | sEH | 0 |
160,207,392 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1cc(F)cc(F)c1 | CC(CNc1nc(Nc2cc(F)cc(F)c2)nc(Nc2cc(Br)ccc2C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | BRD4 | 0 |
24,833,227 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cc(F)c(F)cc1Br | COc1ccc([N+](=O)[O-])c(N)n1 | CCc1cccc(Nc2nc(Nc3cc(F)c(F)cc3Br)nc(Nc3nc(OC)ccc3[N+](=O)[O-])n2)c1C(=O)N[Dy] | HSA | 0 |
121,767,595 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Nc1nc(=O)[nH]cc1Br | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2nc(=O)[nH]cc2Br)nc(Nc2c3ccccc3nc3ccccc23)n1 | HSA | 0 |
233,184,565 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CC(C)(C)c1ocnc1CN.Cl | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(NCc3ncoc3C(C)(C)C)nc(N3CCC(C(=O)N[Dy])C3)n2)n1 | HSA | 0 |
64,960,655 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
267,152,509 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1cccc(N2CCCC2)c1 | COc1c(F)ccc(F)c1CNc1nc(Nc2cccc(N3CCCC3)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 0 |
146,155,848 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Nc1nc2ccccc2s1 | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2nc3ccccc3s2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
66,131,870 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCC(=O)NC1CCCC1 | Nc1ncco1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCC(=O)NC3CCCC3)nc(Nc3ncco3)n2)cc1 | sEH | 0 |
62,301,012 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COC(=O)c1scnc1N | CC(C)(C)c1cc(N)n[nH]1 | COC(=O)c1scnc1Nc1nc(Nc2cc(C(C)(C)C)[nH]n2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
213,359,527 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)nc1C | HSA | 0 |
54,989,475 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | COC1(CN)CCC1 | COC1(CNc2nc(NCc3nc4cnccc4s3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)CCC1 | BRD4 | 0 |
212,321,829 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1)OC | BRD4 | 0 |
249,417,011 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Nc1nc2ccc(Cl)cc2o1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(Nc2nc3ccc(Cl)cc3o2)nc(Nc2cnc(Cl)cc2Cl)n1)N[Dy] | sEH | 0 |
245,595,893 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(NCC3CCNC(=O)C3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)C1 | sEH | 0 |
194,279,847 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | N#Cc1c(N)sc2c1CCCC2 | Cc1cc(CNc2nc(Nc3ccc(C(=O)N[Dy])cn3)nc(Nc3sc4c(c3C#N)CCCC4)n2)ccc1Oc1ccc(Cl)cc1Cl | BRD4 | 0 |
178,787,887 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1cnc(CN)cn1.Cl.Cl | CCOC(=O)c1ncccc1Nc1nc(NCc2cnc(OC)cn2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | HSA | 0 |
56,075,560 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cnsc1 | Nc1cncnc1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3cnsc3)nc(Nc3cncnc3)n2)cc1 | HSA | 0 |
50,759,820 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cc1sc(N)c(C#N)c1C | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2sc(C)c(C)c2C#N)n1 | BRD4 | 0 |
215,813,106 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cl.Cl.NCCCN1CCNC(=O)C1 | CCC(CNc1nc(NCCCN2CCNC(=O)C2)nc(Nc2ccccc2C(=O)c2ccccc2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 0 |
270,103,346 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2ccnc(-c3ccccc3)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | sEH | 0 |
225,153,333 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | CCOC(=O)c1ccc(O)c(N)c1 | CCOC(=O)c1ccc(O)c(Nc2nc(NC3=NC(=O)CS3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
98,503,940 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cn1ccnc1Cn1c(CCCNc2nc(NCC(O)c3ccc(Cl)s3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)nc2c1CCCC2 | sEH | 0 |
52,179,882 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc2ncoc2c1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cc1cc(C)c(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(Nc3ccc4ncoc4c3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
5,031,166 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nnc2c(=O)[nH]ccn12 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | C#CC[C@H](Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1)C(=O)N[Dy] | HSA | 0 |
275,211,520 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.NCc1nc2ccccc2o1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCc2nc3ccccc3o2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | HSA | 0 |
9,714,306 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccccc1-c1nnn[nH]1 | Cl.NCC1Cc2ccccc2NC1=O | C=CC[C@@H](Nc1nc(NCC2Cc3ccccc3NC2=O)nc(Nc2ccccc2-c2nnn[nH]2)n1)C(=O)N[Dy] | BRD4 | 0 |
225,138,910 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 0 |
200,655,161 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | Cl.NCCS(=O)(=O)C1CCOCC1 | COC(=O)c1ccnc(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)c1 | sEH | 0 |
153,036,162 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(NCc3nc(-c4ccncc4)no3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)cn1 | BRD4 | 0 |
256,712,119 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cn1ccc2cc(N)ccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(Nc4ccc5c(ccn5C)c4)nc(N[C@H](CC(=O)N[Dy])c4ccc(C(F)(F)F)cc4)n3)n2)cc1 | HSA | 0 |
214,524,645 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(Nc3cccc(OC(F)F)c3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | BRD4 | 0 |
57,192,857 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.NC1CCC(=O)CC1 | Nc1ncnc2[nH]ncc12 | Cc1ccc(C[C@H](Nc2nc(Nc3ncnc4[nH]ncc34)nc(NC3CCC(=O)CC3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
134,333,729 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1nc2ccccc2[nH]1 | Cc1c(CNc2nc(Nc3nc4ccccc4[nH]3)nc(Nc3c(Br)cc(F)cc3C(=O)N[Dy])n2)oc2ccc(F)cc12 | sEH | 0 |
204,852,070 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
32,015,133 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cc1cnc(Cl)cc1N | Cc1nc(N)ccc1[N+](=O)[O-] | COc1cc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C)n3)nc(Nc3cc(Cl)ncc3C)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
133,885,111 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCCCNC(=O)C3CCC3)nc(Nc3ccc4ncoc4c3)n2)c(Br)c1 | HSA | 0 |
279,403,721 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCc4ccc[n+]([O-])c4)nc(N4CCCC[C@H]4C(=O)N[Dy])n3)nc12 | sEH | 0 |
130,407,140 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCCC2CSC2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
220,445,377 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3cncc(C(=O)N[Dy])n3)nc(Nc3cc(C)nn3-c3ccccc3)n2)c1 | HSA | 0 |
207,075,242 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CN1CCO[C@@H](CNc2nc(NCCCCC3(C)OCCO3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)[C@@H]1c1cnn(C)c1 | sEH | 0 |
55,967,782 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cccc(OCCCN)c1C.Cl | Cc1ncccc1N | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCCCOc3cccc(C)c3C)nc(Nc3cccnc3C)n2)cc1 | HSA | 0 |
153,713,647 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCc1ccon1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4ccon4)nc(Nc4c(I)cccc4C(=O)N[Dy])n3)nc2)CC1 | HSA | 0 |
123,919,913 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc2c1OCO2 | Cn1nccc1CN | Cn1nccc1CNc1nc(NCc2cccc3c2OCO3)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
64,803,877 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Nc1n[nH]c2c(F)c(F)ccc12 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)C(=O)N[Dy])cc1 | HSA | 0 |
246,462,878 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cc1nc(N)ccc1Cl | COc1cc(F)c(Cl)cc1Nc1nc(Nc2ccc(Cl)c(C)n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 0 |
127,680,725 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | CC(CN)c1nccs1 | COC1(OC)CC(CNc2nc(NCC(C)c3nccs3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)C1 | sEH | 0 |
143,182,222 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Nc1nc2cc(Br)ccn2n1 | NC(=O)N1CCC(CNc2nc(Nc3nc4cc(Br)ccn4n3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)C1 | HSA | 0 |
132,193,146 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2cc(C)nn2C(C)C)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
144,201,550 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Nc1nc2ccc(Cl)cc2s1 | Cc1ccc(Nc2nc(Nc3nc4ccc(Cl)cc4s3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)cc1Br | HSA | 0 |
37,347,918 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CS(=O)(=O)NC1CCCC1CN.Cl | CC(CN)S(C)=O | COc1ccc([C@H](Nc2nc(NCC3CCCC3NS(C)(=O)=O)nc(NCC(C)S(C)=O)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
219,135,649 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC2(CCC1CN)CC2.Cl.Cl | Cl.NC1CCC(=O)CC1 | CN1CC2(CCC1CNc1nc(Nc3cnc(Cl)cc3C(=O)N[Dy])nc(NC3CCC(=O)CC3)n1)CC2 | HSA | 0 |
111,131,095 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Cl.NCc1nc2ccccc2c(=O)[nH]1 | C=C(Cl)CNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | HSA | 0 |
231,499,742 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(NCc2nnn(C)c2C(F)F)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | sEH | 0 |
248,478,822 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Nc1n[nH]c2ncccc12 | CC1=CCN(CCNc2nc(Nc3n[nH]c4ncccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)CC1 | BRD4 | 0 |
114,645,966 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1ccc2cc(Br)ccc2c1 | COc1ccc(CNc2nc(Nc3ccc4cc(Br)ccc4c3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)c(C)c1OC | BRD4 | 0 |
152,056,482 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
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