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 |
|---|---|---|---|---|---|---|
102,088,028 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | Cn1ccc2cc(N)ccc21 | Cn1ccc2cc(Nc3nc(NCCC4SCCS4)nc(N[C@@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)ccc21 | sEH | 0 |
244,407,462 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | COc1ncc(N)cn1 | COc1ncc(Nc2nc(Nc3cc(C)nn3-c3ccccc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cn1 | BRD4 | 0 |
230,746,257 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | BRD4 | 0 |
18,610,810 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CC)(CN)OC | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CCC(CC)(CNc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1)OC | HSA | 0 |
171,617,802 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Cl.NCC1C=CCC1 | O=C(N[Dy])c1cnc(Cl)cc1Nc1nc(NCC2C=CCC2)nc(NCC2CCCOC2)n1 | BRD4 | 0 |
239,193,688 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCCCOc1cccc(F)c1 | Nc1nccc(=O)[nH]1 | O=C(CC1(Nc2nc(NCCCOc3cccc(F)c3)nc(Nc3nccc(=O)[nH]3)n2)CCCCC1)N[Dy] | HSA | 0 |
48,635,061 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | N#Cc1c(N)cccc1F | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3cccc(F)c3C#N)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
253,788,487 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | COC(CN)C1CCOC1 | COC(CNc1nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1)C1CCOC1 | HSA | 0 |
164,564,438 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(NCC(C)S(=O)(=O)N4CCN(c5ccccc5)CC4)nc(Nc4cc(C(=O)N[Dy])ccc4C(=O)O)n3)ccc12 | sEH | 0 |
285,396,734 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1nc(C2CC2)cs1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(Nc2nc(C3CC3)cs2)nc(Nc2nc(Cl)ccc2Cl)n1 | sEH | 0 |
192,422,044 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])c1ccc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(NCc3nnc4c(=O)[nH]ccn34)n2)c(O)c1 | HSA | 0 |
220,903,319 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(Nc3cncc(C(=O)N[Dy])n3)n2)CC1 | sEH | 0 |
290,607,849 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])[C@H]1CCN1c1nc(NCc2cc(F)cc(F)c2)nc(NCC2CC23CCOCC3)n1 | BRD4 | 0 |
151,466,967 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | NCCS(=O)Cc1ccccc1 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCCS(=O)Cc4ccccc4)nc(Nc4c(F)cccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
270,449,121 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(Nc3cc(OC)ccc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)cc1 | BRD4 | 0 |
294,313,828 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CCN(CCN)CC1 | Cl.Cl.NCc1nccc2[nH]ccc12 | CN1CCN(CCNc2nc(NCc3nccc4[nH]ccc34)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)CC1 | HSA | 0 |
32,840,446 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | CN1CCN(Cc2cccc(N)c2)CC1 | NCc1sncc1Br | COc1cc(Nc2nc(NCc3sncc3Br)nc(Nc3cccc(CN4CCN(C)CC4)c3)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
256,023,600 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | C#CCOc1ccc(CN)cc1.Cl | Nc1cc[nH]c(=O)n1 | C#CCOc1ccc(CNc2nc(Nc3cc[nH]c(=O)n3)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n2)cc1 | BRD4 | 0 |
31,920,887 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Nc1cccc(OCc2ccccc2)c1 | COc1cc(Nc2nc(Nc3ccc(C#C[Si](C)(C)C)nc3)nc(Nc3cccc(OCc4ccccc4)c3)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
212,441,334 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncnc2c1ncn2C1CCCCO1 | NCCOc1cccnc1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCCOc2cccnc2)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1 | BRD4 | 0 |
24,657,491 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cn1ccnc1N | NCCOc1cccnc1 | CCc1cccc(Nc2nc(NCCOc3cccnc3)nc(Nc3nccn3C)n2)c1C(=O)N[Dy] | sEH | 0 |
78,327,709 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])C1(Nc2nc(Nc3ccc4nccnc4c3)nc(Nc3nc4ccccc4[nH]3)n2)CCCC1 | HSA | 0 |
289,242,776 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | Nc1n[nH]c2cc(Cl)ccc12 | Cn1cc(CNc2nc(Nc3n[nH]c4cc(Cl)ccc34)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)c(Br)n1 | sEH | 0 |
195,001,824 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])c1ccc(Nc2nc(NCc3ncccc3F)nc(Nc3ncccc3F)n2)nc1 | BRD4 | 0 |
176,535,770 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCC(C)(C)CCC#N)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
100,199,597 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cl.Cl.NCc1nccc2[nH]ccc12 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCc2nccc3[nH]ccc23)nc(Nc2ncc([N+](=O)[O-])cn2)n1 | sEH | 0 |
140,991,449 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1ncnc(Cl)c1Cl | Cc1sc(CCNc2nc(Nc3ncnc(Cl)c3Cl)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)nc1-c1ccccc1 | sEH | 0 |
196,074,376 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1 | HSA | 0 |
49,884,086 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2cc(Cl)cnc2Cl)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
167,500,663 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | NCCCc1cc(=O)[nH][nH]1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCCCc3cc(=O)[nH][nH]3)nc(NCc3cccc(C(F)(F)F)n3)n2)c1 | HSA | 0 |
222,470,594 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Nc1ccc(F)c([N+](=O)[O-])c1 | COC1(CNc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)CCOC1 | sEH | 0 |
69,020,453 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc(O)cc(C)c1N | CCC#CCN | CCC#CCNc1nc(Nc2c(C)cc(O)cc2C)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | sEH | 0 |
29,193,662 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Nc1cc[nH]c(=O)c1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cc[nH]c(=O)c2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | sEH | 0 |
37,088,696 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(C)NC(=O)NCCN.Cl.Cl | Cc1cc(CN)c(C)o1 | COc1ccc([C@H](Nc2nc(NCCNC(=O)NC(C)C)nc(NCc3cc(C)oc3C)n2)C(=O)N[Dy])cc1 | sEH | 0 |
118,007,198 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | CC(C)NC(=O)NCCN.Cl.Cl | Cc1cc(Cl)nnc1Nc1nc(NCCNC(=O)NC(C)C)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
209,616,027 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1nc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3cccc(C(=O)N[Dy])c3)n2)ccc1Cl | BRD4 | 0 |
288,289,386 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCc2nc3ccccc3o2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | BRD4 | 0 |
225,094,037 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCc2csc(=O)[nH]2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | sEH | 0 |
62,914,884 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | NCc1cccc2c1OCO2 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCc2cccc3c2OCO3)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1)c1ccco1 | BRD4 | 0 |
25,342,768 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | COc1ccnc(N)c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cc(OC)ccn3)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)sc1Br | HSA | 0 |
178,837,052 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | COC(=O)c1nc(N)sc1Br | CNC(=O)C(O)CNc1nc(Nc2nc(C(=O)OC)c(Br)s2)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | sEH | 0 |
3,227,315 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(F)cc(F)n1 | NCc1cc(C(F)F)on1 | C#CC[C@@](C)(Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2nc(F)cc(F)n2)n1)C(=O)N[Dy] | sEH | 0 |
290,171,537 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(Nc3cc(C)nn3-c3ccccc3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)o1 | sEH | 0 |
182,108,513 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Nc1nc(Cl)c2[nH]cnc2n1 | CNC(=O)COCCNc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1 | sEH | 0 |
98,169,032 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Cl.NCc1noc2ccc(F)cc12 | CCON(C)C(=O)CNc1nc(NCc2noc3ccc(F)cc23)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
21,327,267 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCc1ccno1 | Cl.NCc1cnc(Cl)s1 | CCCCC(Nc1nc(NCCc2ccno2)nc(NCc2cnc(Cl)s2)n1)C(=O)N[Dy] | BRD4 | 0 |
8,137,244 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | C=CCC[C@@H](Nc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(NCc2cnsc2)n1)C(=O)N[Dy] | sEH | 0 |
237,750,207 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COc1cc(F)c(Cl)cc1N | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC2(CC(=O)N[Dy])CCCCC2)nc(Nc2cc(Cl)c(F)cc2OC)n1 | BRD4 | 0 |
202,545,018 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(Nc3ccc(F)cc3C(=O)N[Dy])nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)c(C)c1Cl | BRD4 | 0 |
249,193,970 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | NCc1cc(C(F)F)on1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2cc(C(F)F)on2)nc(NCc2c(F)cccc2N2CCCC2)n1)N[Dy] | sEH | 0 |
159,229,686 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NC1COC1 | CNC(=O)c1ccc(Nc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(NC3COC3)n2)cc1F | BRD4 | 0 |
88,974,568 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC2(CO)CCOC2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | HSA | 0 |
210,692,340 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | CC(C)(C)c1ccc(O)c(N)c1 | Cc1cnc(Cl)cc1Nc1nc(Nc2cc(C(C)(C)C)ccc2O)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | BRD4 | 0 |
287,450,309 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(Nc4ccc(F)nc4)nc(N4c5ccccc5C[C@H]4C(=O)N[Dy])n3)c2n1 | sEH | 0 |
44,371,795 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1c(Br)cncc1Br | NCc1cccs1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2cccs2)nc(NCc2c(Br)cncc2Br)n1)C(=O)N[Dy] | HSA | 0 |
177,069,410 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCC3CCOC4(CCOCC4)C3)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)c(C#N)c1C | sEH | 0 |
172,704,716 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCC2CCCC2)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1)c1ccco1 | sEH | 0 |
33,878,522 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCOC(=O)c1cnc(N)cn1 | Cl.NCC1OCCc2ccsc21 | CCOC(=O)c1cnc(Nc2nc(NCC3OCCc4ccsc43)nc(Nc3cc(OC)ccc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
26,436,327 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cnc(N)cn1 | Cc1nc(Cl)ccc1N | COC(=O)CC(Nc1nc(Nc2cnc(OC)cn2)nc(Nc2ccc(Cl)nc2C)n1)C(=O)N[Dy] | BRD4 | 0 |
22,646,463 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1cc(Cl)cnc1Cl | COc1cccc(N)n1 | CCOc1cc(Nc2nc(Nc3cccc(OC)n3)nc(Nc3cc(Cl)cnc3Cl)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
128,695,355 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | CC(CN)c1nccs1 | CC(CNc1nc(NCC(=O)N(C)CC(F)(F)F)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1)c1nccs1 | sEH | 0 |
48,921,446 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccc(OC(F)F)c1 | NCCS(=O)Cc1ccccc1 | Cc1cc(Br)c(Nc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3cccc(OC(F)F)c3)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
89,227,431 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(Nc4cccc5[nH]ccc45)nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
250,971,872 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Nc1ncc(Cl)nc1Cl | Cc1ccc(Nc2nc(Nc3ncc(Cl)nc3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cc1Br | sEH | 0 |
225,840,673 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | CSC1(CNc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)CCOCC1 | HSA | 0 |
239,782,037 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCc1cn2cc(Cl)ccc2n1 | CCN1CCN(Cc2ccc(Nc3nc(NCC(=O)N[Dy])nc(NCc4cn5cc(Cl)ccc5n4)n3)nc2)CC1 | sEH | 0 |
21,305,874 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Nc1ncnc2c1ncn2C1CCCCO1 | CCCCC(Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(Nc2ncnc3c2ncn3C2CCCCO2)n1)C(=O)N[Dy] | BRD4 | 0 |
104,755,569 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | NCC1CCN(c2ccncc2)CC1 | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | BRD4 | 0 |
83,158,278 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Nc1cnc(Br)cn1 | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cnc(Br)cn3)n2)ccc1Cl | BRD4 | 0 |
206,077,241 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Nc1nc2ccccc2[nH]1 | CNC(=O)C(O)CNc1nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)nc(Nc2nc3ccccc3[nH]2)n1 | sEH | 0 |
22,025,397 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | COc1cc(Br)ccc1N | Cn1cc(CN)cn1 | CCOc1cc(Nc2nc(NCc3cnn(C)c3)nc(Nc3ccc(Br)cc3OC)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
255,842,277 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc(F)c(Cl)c1F | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3ccc(F)c(Cl)c3F)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1C(F)(F)F | BRD4 | 0 |
284,754,514 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Cl.NCC1CC12CCOCC2 | Cc1ccc2cccc(Nc3nc(NCC4CC45CCOCC5)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)c2n1 | HSA | 0 |
252,037,537 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2cc(C)nn2C(C)C)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | HSA | 0 |
69,904,644 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(=O)c1cc(N)ccc1C | COCOCCCN | COCOCCCNc1nc(Nc2ccc(C)c(C(=O)OC)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | BRD4 | 0 |
87,870,270 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | NCc1ccsc1 | N#Cc1ncc(Nc2nc(NCc3ccsc3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
131,785,594 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Nc1cncnc1 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(Nc3cncnc3)nc(Nc3ncc(Cl)c(Cl)n3)n2)C1 | HSA | 0 |
196,067,274 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(Nc4ccc(C(=O)N[Dy])nc4)nc(Nc4ncc(-c5ccccc5)s4)n3)nc12 | BRD4 | 0 |
83,908,138 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | Cl.Cl.NCc1ncc[nH]1 | CC(=O)c1cccc(Nc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(NCc3ncc[nH]3)n2)c1 | HSA | 0 |
165,971,644 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cn1ncc2cc(N)ccc21 | Cc1cc(Nc2nc(Nc3ccc4c(cnn4C)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)ncc1Cl | HSA | 0 |
62,603,609 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.Cl.NCc1ccncc1C(F)(F)F | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCc3ccncc3C(F)(F)F)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)s1 | sEH | 0 |
142,197,148 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCc2cn3cccc(F)c3n2)nc(NCC2CCCC3(CCC3)C2O)n1 | HSA | 0 |
71,176,036 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cc1cc(N)cc(Cl)c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | Cc1cc(Cl)cc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)c1 | HSA | 0 |
123,571,435 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(NCC2CCN(CC(F)F)CC2)nc(NCC2OCCc3ccsc32)n1 | HSA | 0 |
208,544,782 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1nc2c(s1)CCCC2 | Cc1sc(CCNc2nc(Nc3nc4c(s3)CCCC4)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)nc1-c1ccccc1 | HSA | 0 |
4,644,305 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccccc1OCCCCN | NCCC1CCOC1 | C#CC[C@H](Nc1nc(NCCCCOc2ccccc2OC)nc(NCCC2CCOC2)n1)C(=O)N[Dy] | sEH | 0 |
129,728,030 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | NCC1(Cc2ccccc2)CC1 | CC1CN(S(=O)(=O)CCNc2nc(NCC3(Cc4ccccc4)CC3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)CC(C)O1 | sEH | 0 |
88,727,837 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Cl.NCCCOc1cccc(F)c1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCCCOc2cccc(F)c2)nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)n1 | sEH | 0 |
21,404,274 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cc(N)ccc1F | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | CCCCC(Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2ccc(F)c(C#N)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
46,212,142 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)cc1 | HSA | 0 |
225,571,077 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | Nc1ccc2nsnc2c1 | CC(CCNc1nc(Nc2ccc3nsnc3c2)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1)S(C)=O | BRD4 | 0 |
271,972,633 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | Cl.Nc1cc(O)ccn1 | Cn1nccc1CNc1nc(Nc2cc(O)ccn2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 0 |
67,694,900 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)n[nH]1 | sEH | 0 |
195,165,250 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Nc1nc2cc(Br)ccn2n1 | CN1CC(CCNc2nc(Nc3ccc(C(=O)N[Dy])nc3)nc(Nc3nc4cc(Br)ccn4n3)n2)CC1=O | HSA | 0 |
125,670,347 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(NCCOc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
233,944,631 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCc1c[nH]c2ccccc12 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC1(C)OB(c2ccc(Nc3nc(NCc4c[nH]c5ccccc45)nc(N4CCC(C(=O)N[Dy])C4)n3)cc2)OC1(C)C | sEH | 0 |
88,485,735 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | NC[C@@H]1CCC(=O)N1 | COc1cc(F)c(Cl)cc1Nc1nc(NC[C@@H]2CCC(=O)N2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | BRD4 | 0 |
173,114,286 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | NCC1(O)CC1 | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(NCC2(O)CC2)nc(Nc2cccc(-n3cncn3)c2)n1 | BRD4 | 0 |
72,918,341 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1[N+](=O)[O-] | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(Nc3ccncc3[N+](=O)[O-])nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)nc1C | sEH | 0 |
82,369,673 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCc2csc(=O)[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 0 |
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