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 |
|---|---|---|---|---|---|---|
270,804,112 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cccc2oc(CCNc3nc(NCCNC(N)=O)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(I)cc4)n3)nc12 | HSA | 0 |
173,471,970 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COc1cc(F)c(Cl)cc1Nc1nc(NCC(=O)NCCN2CCOCC2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
156,939,403 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | Cn1nccc1[C@@H]1OCC[C@H]1CN | CC(CNc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1)S(C)=O | HSA | 0 |
136,786,956 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | NCc1ccon1 | O=C(N[Dy])c1cc(Cl)c(Br)c(F)c1Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NCc2ccon2)n1 | BRD4 | 0 |
228,033,582 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | NC/C=C/Br | Cc1c(Br)cccc1Nc1nc(NC/C=C/Br)nc(Nc2nc3ncc(CNc4ccc(C(=O)N[Dy])cc4)nc3c(=O)[nH]2)n1 | BRD4 | 0 |
221,081,073 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Nc1cccnc1F | O=C(N[Dy])c1cncc(Nc2nc(Nc3cccnc3F)nc(Nc3cccnc3[N+](=O)[O-])n2)n1 | BRD4 | 0 |
256,860,535 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCc1cn(C(F)F)c2ccccc12 | NC/C=C/Br | O=C(C[C@@H](Nc1nc(NC/C=C/Br)nc(NCc2cn(C(F)F)c3ccccc23)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | HSA | 0 |
219,081,096 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | NCc1nc2c(s1)CCCCC2 | CCC(CNc1nc(NCc2nc3c(s2)CCCCC3)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 0 |
206,655,103 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCC2(O)CCSC2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | HSA | 0 |
31,151,219 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | N#Cc1ccc(N)cc1C(F)(F)F | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(Nc3ccc(C#N)c(C(F)(F)F)c3)n2)cn1 | sEH | 0 |
86,704,831 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc2ccccc2[nH]c1=O | Nc1c(F)cccc1F | O=C(N[Dy])[C@H](Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(Nc2c(F)cccc2F)n1)C1CCCCC1 | HSA | 0 |
58,209,805 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | N#CC1=C(N)CCC1 | Cc1ccc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(NC3=C(C#N)CCC3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
67,218,885 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Nc1ccccc1-c1nnn[nH]1 | N#Cc1ccc(C[C@H](Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(Nc3ccccc3-c3nnn[nH]3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
268,894,586 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cncn2)cc1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(Nc3ccc(-n4cncn4)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)ccc1Cl | sEH | 0 |
196,305,238 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | COC(=O)c1nccnc1Nc1nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1 | HSA | 0 |
15,194,698 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | CC(C)(C)OC(=O)N1CCN(c2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)n2)C1C(=O)N[Dy] | HSA | 0 |
288,245,963 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Nc1cc(Cl)cnc1Cl | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2cc(Cl)cnc2Cl)n1 | sEH | 0 |
178,223,294 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Nc1ncc(F)cc1[N+](=O)[O-] | NC(=O)[C@H]1CC[C@H](CNc2nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)CC1 | sEH | 0 |
205,663,393 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cl.NCCNC(=O)c1ccccc1F | O=C(NCCNc1nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])nc(Nc2c3c(cc4c2CCC4)CCC3)n1)c1ccccc1F | HSA | 0 |
31,474,342 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ccc2ncccc2c1 | Cc1cscc1CN | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cscc3C)nc(Nc3ccc4ncccc4c3)n2)cn1 | HSA | 0 |
101,853,829 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Nc1c2ccccc2nc2ccccc12 | N#CC1(NC(=O)CNc2nc(Nc3c4ccccc4nc4ccccc34)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)CC1 | HSA | 0 |
142,592,057 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)cc1C(F)(F)F | sEH | 0 |
104,288,467 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@]1(CO)COC[C@H]2CCCN21 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NC[C@]3(CO)COC[C@H]4CCCN43)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)n1 | HSA | 0 |
241,264,077 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1cccc2ncccc12 | O=C(COC[C@H]1CCCN1c1nc(NCc2cc3n(n2)CCCO3)nc(Nc2cccc3ncccc23)n1)N[Dy] | BRD4 | 0 |
213,640,861 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.Cn1cc(N)ccc1=O | CCN1CCN(Cc2ccc(Nc3nc(Nc4ccc(=O)n(C)c4)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)nc2)CC1 | HSA | 0 |
243,990,216 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3nc(Cl)ccc3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | BRD4 | 0 |
79,205,386 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Nc1ccc(-c2cnco2)cc1 | O=C(CCNc1nc(Nc2ccc(-c3cnco3)cc2)nc(NC2(C(=O)N[Dy])CCCCC2)n1)NC1CCCC1 | HSA | 0 |
7,149,959 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(=O)c1ccccc1F | Nc1ccc(O)cc1C(F)(F)F | C=CCC(Nc1nc(NCCNC(=O)c2ccccc2F)nc(Nc2ccc(O)cc2C(F)(F)F)n1)C(=O)N[Dy] | sEH | 0 |
152,182,145 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | CS(=O)C1(CN)CCC1 | CS(=O)C1(CNc2nc(NCC34CCCC(CO3)C4)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)CCC1 | sEH | 0 |
201,893,919 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | COc1nc(Br)ccc1N | COc1nc(Br)ccc1Nc1nc(Nc2ccc(F)cc2C(=O)N[Dy])nc(Nc2sc(C)cc2C#N)n1 | BRD4 | 0 |
35,199,303 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cl.NCCS(=O)(=O)C1CCOCC1 | COc1ccc(C[C@H](Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(NC[C@H]3CC(=O)N(C)[C@@H]3c3cnn(C)c3C)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
165,579,040 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)nc(Nc3ncccc3CO)n2)[nH]1 | HSA | 0 |
217,246,206 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncc(N)cc1Br | N#Cc1ccc(N)cc1C(F)(F)F | Cc1ncc(Nc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Nc3cccnc3C(=O)N[Dy])n2)cc1Br | BRD4 | 0 |
53,118,430 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Nc1cc(CO)ccn1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2ccccn2)nc(Nc2cc(CO)ccn2)n1 | HSA | 0 |
266,430,383 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Nc1nc(Br)cn2ccnc12 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCCOc2cccc(F)c2)nc(Nc2nc(Br)cn3ccnc23)n1)N[Dy] | sEH | 0 |
214,669,626 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | NCc1cc(C(F)F)on1 | CC(C)(CNc1nc(NCc2cc(C(F)F)on2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1)C(=O)N1CCCC1 | BRD4 | 0 |
160,491,522 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2cc(Br)ccc2C(=O)N[Dy])nc(Nc2ncc(C#N)cc2C)n1 | BRD4 | 0 |
253,433,755 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(Nc3cc(O)ccn3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)cnc1Br | HSA | 0 |
154,458,918 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])c1cccc(I)c1Nc1nc(NCc2cnc(-c3ccccc3)o2)nc(Nc2cc(Br)ccc2CO)n1 | BRD4 | 0 |
117,792,219 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCc3ncccc3N(C)C)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)n[nH]1 | BRD4 | 0 |
60,726,411 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCc1cc(=O)c(O)co1 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1cccc(Nc2nc(NCc3cc(=O)c(O)co3)nc(Nc3cc(Cl)c(F)c(Cl)c3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
84,512,431 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | N#Cc1cccnc1N | N#Cc1cccnc1Nc1nc(NCCc2ccno2)nc(NCc2cccc(C(=O)N[Dy])c2)n1 | HSA | 0 |
212,885,240 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cl.Cl.NCCc1nccn1C(F)F | Cc1nc(Nc2nc(NCCc3nccn3C(F)F)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
33,031,764 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cc1cc(C)nc(N)n1 | Nc1nc(Cl)c2[nH]cnc2n1 | COc1cc(Nc2nc(Nc3nc(C)cc(C)n3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
20,385,335 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCN1CC2CCC1C2 | Nc1ccc2cn[nH]c2c1 | CCC(C)C(Nc1nc(NCCN2CC3CCC2C3)nc(Nc2ccc3cn[nH]c3c2)n1)C(=O)N[Dy] | sEH | 0 |
107,283,799 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCc3nccn3-c3ccccc3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)c(C)s1 | HSA | 0 |
85,816,805 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2ccccc2)[nH]n1 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)n1 | sEH | 0 |
100,743,025 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | CN1CCN(C(=O)CN)CC1 | CN1CCN(C(=O)CNc2nc(NCc3nc4cnccc4s3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)CC1 | HSA | 0 |
58,941,311 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Nc1ccc(Br)c(F)n1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(Nc2ccc(Br)c(F)n2)nc(Nc2c(C)cccc2C(=O)N[Dy])n1 | sEH | 0 |
152,773,693 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | COc1cc(Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)ccn1 | HSA | 0 |
189,410,069 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)c(C(F)(F)F)c1 | sEH | 0 |
189,602,068 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(Nc2ccc(C(=O)N[Dy])cc2Cl)nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | HSA | 0 |
94,499,790 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2cccc(C(F)(F)F)c2)nc(NCc2cn3cccc(F)c3n2)n1 | BRD4 | 0 |
56,813,509 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | HSA | 0 |
80,604,730 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | O=C1C(N2CCOCC2)=CCCN1c1ccc(Nc2nc(Nc3ncccc3F)nc(NC3(C(=O)N[Dy])CCOCC3)n2)cc1 | HSA | 0 |
14,446,545 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | COc1ccccc1OCCCCN | COc1ncccc1N | COc1ccccc1OCCCCNc1nc(Nc2cccnc2OC)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | BRD4 | 0 |
264,506,868 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | Nc1n[nH]c2cc(F)ccc12 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2cc(Cl)ccn2)nc(Nc2n[nH]c3cc(F)ccc23)n1)N[Dy] | BRD4 | 0 |
69,698,146 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ncc(F)cn1 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(Nc3ncc(F)cn3)nc(Nc3sc4c(c3C#N)CCCC4)n2)cc1 | HSA | 0 |
27,633,853 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1ncc(F)cn1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nc(C)ccc3O)nc(Nc3ncc(F)cn3)n2)c1 | HSA | 0 |
120,257,526 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | NCc1cccc(N2CCOCC2)c1 | Cc1cnc(Cl)cc1Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
256,915,082 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1ccc(C(=O)N2CCOCC2)cc1 | Nc1cnc(Cl)cn1 | O=C(C[C@@H](Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(Nc2cnc(Cl)cn2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | sEH | 0 |
233,180,692 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | NCc1nc(-c2ccsc2)no1 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCc4nc(-c5ccsc5)no4)nc(N4CCC(C(=O)N[Dy])C4)n3)ccc21 | HSA | 0 |
109,806,628 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3cc(F)c(F)c(F)c3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)n1 | HSA | 0 |
103,113,172 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | CSSCCN.Cl | CSSCCNc1nc(Nc2ccc(F)c(C#N)c2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1 | HSA | 0 |
108,135,961 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1-c1nnc(N)s1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | COc1ccccc1-c1nnc(Nc2nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)s1 | HSA | 0 |
125,080,120 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Nc1cc(N2CCCC2)ccn1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2cc(N3CCCC3)ccn2)n1 | HSA | 0 |
98,567,971 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCc2nccc3[nH]ccc23)nc(NCC2(C3CC3)CCCO2)n1 | HSA | 0 |
77,105,554 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1c(O)ncnc1O | O=C(N[Dy])C1(Nc2nc(Nc3c(O)ncnc3O)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CCC1 | HSA | 0 |
181,728,398 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | Nc1ccc2c(c1)oc1ccccc12 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(Nc2cc(N3CCCC3)ccn2)n1 | sEH | 0 |
221,646,891 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NCCc3nnc4c(=O)[nH]ccn34)nc(Nc3cnccc3C(=O)N[Dy])n1)OC(C)C2 | BRD4 | 0 |
101,419,119 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | CCN1CCN(Cc2ccc(Nc3nc(Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)nc(N[C@@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)nc2)CC1 | BRD4 | 0 |
277,009,907 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | NCCc1ncc(Br)s1 | COc1ccccc1OCCCCNc1nc(NCCc2ncc(Br)s2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | sEH | 0 |
249,003,358 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)n[nH]1 | HSA | 0 |
53,826,099 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cc1nccn1-c1ncccc1CN | N#Cc1cncnc1N | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cccnc3-n3ccnc3C)nc(Nc3ncncc3C#N)n2)c1C | BRD4 | 0 |
206,370,769 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Cl.NCCc1ccno1 | N=C(CCCN)Nc1nc(NCCc2ccno2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | HSA | 0 |
185,658,326 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cc1nnc(CCCNc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)s1 | sEH | 0 |
47,768,894 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | N#Cc1cncnc1N | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2ncncc2C#N)n1 | sEH | 0 |
147,780,896 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1F | NCC1CCC(F)(F)CC1 | N#Cc1cc(Nc2nc(NCC3CCC(F)(F)CC3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)ccc1F | sEH | 0 |
216,632,579 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCC2(c3ccc4c(c3)OCO4)CCCCC2)nc(Nc2ccc(F)cc2F)n1 | sEH | 0 |
79,665,208 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cc1ccc(S(C)(=O)=O)cc1N | CCSCCNc1nc(Nc2cc(S(C)(=O)=O)ccc2C)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | HSA | 0 |
292,288,283 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | Nc1cc(Cl)cnc1Cl | CS(=O)(=O)NC1CCCC1CNc1nc(Nc2cc(Cl)cnc2Cl)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
244,664,285 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(NCCc4cc(Br)c(Br)s4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C(F)(F)F)cc4)n3)cc2F)CC1 | sEH | 0 |
184,548,278 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cc1cnc(Nc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)cn1 | sEH | 0 |
188,702,128 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | NCc1nc(-c2ccsc2)no1 | COCC1(CNc2nc(NCc3nc(-c4ccsc4)no3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)CCCCC1 | HSA | 0 |
254,429,092 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NCC=C(Cl)Cl)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 0 |
104,566,903 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cc1cnc(Cl)cc1N | Cc1cnc(Cl)cc1Nc1nc(Nc2ncccc2CO)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 0 |
144,909,938 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOC(C)CN | Cc1cccc(N)c1Cl | C=CCOC(C)CNc1nc(Nc2cccc(C)c2Cl)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1 | sEH | 0 |
278,951,581 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)NC(=O)NCCN.Cl.Cl | Nc1cc(Br)cn2ccnc12 | CC(C)NC(=O)NCCNc1nc(Nc2cc(Br)cn3ccnc23)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
222,888,864 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)n1 | BRD4 | 0 |
282,997,006 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Nc1cnccn1 | O=C(N[Dy])[C@@H]1CSCN1c1nc(NCc2ccccn2)nc(Nc2cnccn2)n1 | HSA | 0 |
65,309,829 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(-c2ccc(F)cc2)cs1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | BRD4 | 0 |
13,135,883 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(F)(F)CN.Cl | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CC(F)(F)CNc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
37,355,036 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CS(=O)(=O)c1cccc(N)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(N[C@H](C(=O)N[Dy])c2ccc(OC)cc2)n1 | sEH | 0 |
288,377,559 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC3CCCCC(F)(F)C3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
140,751,242 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | N#Cc1cnn(-c2ccccc2)c1N | COC1(C(F)(F)CNc2nc(Nc3c(C#N)cnn3-c3ccccc3)nc(Nc3c(C(=O)N[Dy])cnn3-c3ccc(F)cc3)n2)CCOCC1 | sEH | 0 |
145,429,351 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1cc(Cl)c(F)c(Cl)c1 | Cn1nnc(CNc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)c1C(F)F | HSA | 0 |
159,710,928 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | NCCc1ccncc1F | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCCc3ccncc3F)nc(NCc3cccc4cc[nH]c34)n2)c1 | BRD4 | 0 |
128,451,680 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cl.NCc1cnc(Cl)s1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCc2cnc(Cl)s2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | sEH | 0 |
17,767,122 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(N)cccc1F | Nc1cc(N2CCCC2)ccn1 | Cc1c(F)cccc1Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 0 |
267,208,076 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cnc(OC)cn3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1 | sEH | 0 |
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