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 |
|---|---|---|---|---|---|---|
89,184,051 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | BRD4 | 0 |
66,797,987 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc3c(C)cc(=O)oc3c2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | sEH | 0 |
8,076,623 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1sc(C)c(CN)c1Br.Cl | Cc1conc1CN | C=CCC[C@@H](Nc1nc(NCc2nocc2C)nc(NCc2c(C)sc(C)c2Br)n1)C(=O)N[Dy] | sEH | 0 |
192,577,693 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cl.NCc1cscc1C(F)(F)F | NC(=O)C1CCN(c2ncccc2CNc2nc(NCc3cscc3C(F)(F)F)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)CC1 | HSA | 0 |
231,246,838 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cl.NCC1CCCC1 | COc1cccc(F)c1CNc1nc(NCC2CCCC2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | HSA | 0 |
40,873,249 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cc1nc(CN)oc1C.Cl.Cl | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2nc(C)c(C)o2)nc(NCC2CC3(C2)CC3(F)F)n1 | HSA | 0 |
209,673 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | Cl.Cl.Cn1cncc1CN | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2cncn2C)nc(NCC(OC)C2CCCOC2)n1 | BRD4 | 0 |
170,424,909 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | CC(CN)S(C)=O | CC(CNc1nc(NCC2CCNC(=O)C2)nc(Nc2cc(Cl)nc(C(=O)N[Dy])c2Cl)n1)S(C)=O | BRD4 | 0 |
21,129,161 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(CN)ccc1C(C)O.Cl.Cl | COc1nc(C)ccc1CN | CCCCC(Nc1nc(NCc2ccc(C(C)O)c(C)n2)nc(NCc2ccc(C)nc2OC)n1)C(=O)N[Dy] | sEH | 0 |
200,789,527 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1cc(Cl)ccn1 | CSc1ccc(CNc2nc(Nc3cc(Cl)ccn3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)cc1C#N | HSA | 0 |
117,302,959 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCC3(N4CCOCC4)CC3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)n1 | HSA | 0 |
110,689,199 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCc3cnoc3C3CC3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)n1 | sEH | 0 |
21,409,135 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1ccc(N)cc1C(F)(F)F | Cl.NCc1cc(Br)no1 | CCCCC(Nc1nc(NCc2cc(Br)no2)nc(Nc2ccc(C#N)c(C(F)(F)F)c2)n1)C(=O)N[Dy] | HSA | 0 |
246,652,521 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Nc1ccnc(Cl)c1 | Cc1nc(Nc2nc(Nc3ccnc(Cl)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)ccc1Cl | BRD4 | 0 |
89,744,322 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1ccc(Cl)cc1F | Cc1ccnc(Cl)c1Nc1nc(Nc2ccc(Cl)cc2F)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
13,485,950 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccnc(Cl)c1N | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2c(C)ccnc2Cl)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
45,805,596 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(NC[C@H]2C[C@H](c3nnc(C(C)C)[nH]3)C[C@H]2O)n1 | BRD4 | 0 |
279,912,292 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)n1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3ccnc(Cl)n3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | HSA | 0 |
159,753,263 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | NCc1ccc(C(=O)N2CCCC2)cc1 | Cn1cncc1C(CNc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1)N1CCCC1 | sEH | 0 |
67,687,139 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CN(C)c1cccnc1CN | NCC1CSCCN1Cc1ccccc1 | CN(C)c1cccnc1CNc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2ccc(C#N)cc2C(=O)N[Dy])n1 | sEH | 0 |
85,624,995 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1n[nH]c2ncccc12 | NC(=O)c1cc(CNc2nc(Nc3n[nH]c4ncccc34)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)ccn1 | BRD4 | 0 |
133,132,719 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | COCCNC(=O)CN.Cl | C=CCNC(=O)CN.Cl | C=CCNC(=O)CNc1nc(NCC(=O)NCCOC)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | BRD4 | 0 |
188,894,663 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cc1cnc(N)s1 | Cc1cnc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)nc(Nc3c(C)ccnc3Cl)n2)s1 | sEH | 0 |
171,433,922 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cl.NCC1CCCC2(CCC2)C1O | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCC4CCCC5(CCC5)C4O)nc(Nc4cc(Cl)ncc4C(=O)N[Dy])n3)n2)cc1 | sEH | 0 |
75,328,623 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCCN2CCN(C)CC2)nc(NC2(C(=O)N[Dy])CC2)n1 | BRD4 | 0 |
118,834,648 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Nc1ncnc2[nH]cnc12 | CCC#CCNc1nc(Nc2ncnc3[nH]cnc23)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | HSA | 0 |
194,407,613 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NCCc2nc3c(s2)COCC3)nc(Nc2ccc(C(=O)N[Dy])cn2)n1 | sEH | 0 |
111,400,473 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Cl.NCc1cc(Br)no1 | COc1cccc(F)c1CNc1nc(NCc2cc(Br)no2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | BRD4 | 0 |
217,471,825 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc(-c2ccco2)n[nH]1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(Nc3cccnc3C(=O)N[Dy])n2)[nH]n1 | HSA | 0 |
217,926,365 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Nc1nc2ccccc2[nH]1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3nc4ccccc4[nH]3)n2)c1 | sEH | 0 |
152,397,346 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | Nc1ccncc1[N+](=O)[O-] | O=C(N[Dy])c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)OCCCO3)nc(Nc2ccncc2[N+](=O)[O-])n1 | HSA | 0 |
33,953,274 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(=O)c1cc(N)ccc1F | Nc1n[nH]c2ncccc12 | COC(=O)c1cc(Nc2nc(Nc3cc(OC)ccc3C(=O)N[Dy])nc(Nc3n[nH]c4ncccc34)n2)ccc1F | BRD4 | 0 |
229,959,215 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Nc1ccc(F)cc1F | CC1=CCN(CCNc2nc(Nc3ccc(F)cc3F)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
192,850,242 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Nc1ncc(Cl)c(Cl)n1 | C=C(Cl)CNc1nc(Nc2ncc(Cl)c(Cl)n2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | BRD4 | 0 |
291,440,725 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Nc1ccccc1-c1nnn[nH]1 | O=C(N[Dy])[C@H]1COCCN1c1nc(NCC(F)(F)CC2CC2)nc(Nc2ccccc2-c2nnn[nH]2)n1 | HSA | 0 |
145,994,352 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Cc1cnc(F)c(CN)c1 | C=C(Cl)CNc1nc(NCc2cc(C)cnc2F)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
3,631,532 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cl.NCCCNC(=O)C1CCC1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCCNC(=O)C2CCC2)nc(Nc2ccc(Cl)c(C)c2)n1 | sEH | 0 |
43,802,029 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCc1ccc(N)cc1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(Nc3ccc(COC)cc3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)c1 | HSA | 0 |
94,620,935 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc(O)cc2C(F)(F)F)nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
42,633,149 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(Nc3cnc(SC)nc3C(=O)N[Dy])n2)c1 | sEH | 0 |
18,795,909 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(OC)c(N)c1 | Nc1cc(F)c(F)cc1Br | COc1ccc(OC)c(Nc2nc(Nc3cc(F)c(F)cc3Br)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1 | BRD4 | 0 |
112,427,012 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Nc1ncc(-c2ccccc2)s1 | COC1(CNc2nc(Nc3ncc(-c4ccccc4)s3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)CCOC1 | sEH | 0 |
290,753,464 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)C(O)CCC3)nc(N2CC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
121,519,498 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)sc2c1CCCC2 | HSA | 0 |
231,865,565 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cl.NCc1cc(=O)[nH]c2ccccc12 | O=C(N[Dy])c1cnc(Nc2nc(NCc3cc(=O)[nH]c4ccccc34)nc(Nc3ccc(Cl)cn3)n2)s1 | sEH | 0 |
156,473,027 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | NCCN1CC[C@@H](O)C1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCCN2CC[C@@H](O)C2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | sEH | 0 |
7,105,273 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCCC1 | CCOC(=O)c1c(C)csc1N | C=CCC(Nc1nc(NCC2CCCC2)nc(Nc2scc(C)c2C(=O)OCC)n1)C(=O)N[Dy] | HSA | 0 |
121,632,658 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | HSA | 0 |
177,564,161 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3cc(I)ccc3C(=O)N[Dy])nc(Nc3ncccc3C=O)n2)cc1CN1CCOCC1 | sEH | 0 |
50,393,594 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | Nc1cc(Cl)c(O)c(Cl)c1 | COc1cccc(-c2cc(Nc3nc(Nc4cc(Cl)c(O)c(Cl)c4)nc(Nc4ccc(C(=O)N[Dy])cc4C)n3)on2)c1 | sEH | 0 |
48,742,032 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCc1cc(F)cc(F)c1 | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCc3cc(F)cc(F)c3)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)o1 | BRD4 | 0 |
3,246,687 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccc(Cl)n1 | Cl.NCc1ccsc1C(F)(F)F | C#CC[C@@](C)(Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2nccc(Cl)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
38,146,262 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | CCn1cc(N)c(C)n1 | C=CCOCCNc1nc(Nc2cn(CC)nc2C)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | sEH | 0 |
151,767,910 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cc1c(F)cccc1Nc1nc(NCCS(=O)(=O)N2CC(C)OC(C)C2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | HSA | 0 |
207,540,000 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Cl.NCc1nnc2ncccn12 | N#Cc1ccc(CNc2nc(NCc3nnc4ncccn34)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)nc1 | BRD4 | 0 |
95,535,614 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC#Cc2cccnc2)nc(NCC2CCN(c3ccncc3)CC2)n1 | sEH | 0 |
216,984,089 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(Nc3ccc(C)c(C(=O)OC)c3)nc(Nc3cccnc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
155,011,160 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | Cl.Cl.NCc1ncccc1F | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCc4ncccc4F)nc(Nc4c(OC(F)(F)F)cccc4C(=O)N[Dy])n3)n2)cc1 | sEH | 0 |
44,912,571 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cc1ccnc(N)c1 | COc1cc(F)c(Cl)cc1Nc1nc(Nc2cc(C)ccn2)nc(N2CCC[C@@]2(C)C(=O)N[Dy])n1 | BRD4 | 0 |
173,730,871 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCc4cn5cc(Br)ccc5n4)nc(Nc4cc(F)c(F)cc4C(=O)N[Dy])n3)sc2c1 | HSA | 0 |
97,356,023 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Cc1ccc(O)c(CNc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)n1 | sEH | 0 |
41,439,056 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CC(C)(CN)CCC#N | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCC(C)(C)CCC#N)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | sEH | 0 |
22,205,033 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cc1ccncc1N | NCC1CSCCN1Cc1ccccc1 | CCOc1cc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(Nc3cnccc3C)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
74,988,467 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccc1=O | sEH | 0 |
17,308,489 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2cc(Br)ccc2c1 | Nc1ncnc(=O)[nH]1 | CC(C)(C)OCC(Nc1nc(Nc2ccc3cc(Br)ccc3c2)nc(Nc2ncnc(=O)[nH]2)n1)C(=O)N[Dy] | HSA | 0 |
221,414,222 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | CN(C)c1cccnc1CN | COc1cc(Nc2nc(NCc3ncccc3N(C)C)nc(Nc3cnccc3C(=O)N[Dy])n2)cc(OC)c1 | sEH | 0 |
161,438,587 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | Cc1ccc(CN)nc1C.Cl.Cl | COC(=O)c1nccnc1Nc1nc(NCc2ccc(C)c(C)n2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | HSA | 0 |
82,775,356 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Nc1ncnc2c1ncn2C1CCCCO1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3nccc4cccnc34)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)CC1 | HSA | 0 |
135,358,876 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Cl.Cl.NCC(=O)Nc1nccs1 | COc1ccc(Nc2nc(NCC(=O)Nc3nccs3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)cc1[N+](=O)[O-] | HSA | 0 |
197,046,211 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1 | HSA | 0 |
246,569,431 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)ncc1N | Nc1nc2ccccc2o1 | Cc1cc(Cl)ncc1Nc1nc(Nc2nc3ccccc3o2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | HSA | 0 |
234,052,291 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(F)c(Cl)c1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCC(C(=O)N[Dy])C3)n2)c(Cl)n1 | HSA | 0 |
96,241,006 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | CN(C)C1(CN)CCSC1 | Cc1cc(Nc2nc(NCC3(N(C)C)CCSC3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)ncc1Cl | HSA | 0 |
449,371 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1n[nH]c2cc(F)ccc12 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCCc2nnc(C)s2)nc(Nc2n[nH]c3cc(F)ccc23)n1 | HSA | 0 |
204,393,171 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Cc1conc1CN | Cc1conc1CNc1nc(NCc2cocn2)nc(Nc2ccc([N+](=O)[O-])c(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
173,577,026 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCc3ccc(Oc4ccc(Cl)cc4Cl)c(C)c3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
46,129,091 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | CC(O)(CN)c1ccsc1 | Cc1cc(Nc2nc(NCC(C)(O)c3ccsc3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)ncc1Cl | sEH | 0 |
225,616,096 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | Nc1nc(F)nc2nc[nH]c12 | CCC1COCCN1CCNc1nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)nc(Nc2nc(F)nc3nc[nH]c23)n1 | HSA | 0 |
254,243,804 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cl.Nc1ccc(O)cc1Cl | Cc1ccc(O)c(CNc2nc(Nc3ccc(O)cc3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)n1 | sEH | 0 |
196,974,845 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc(C(F)(F)F)cc4C(=O)N[Dy])nc(Nc4cc(F)c(F)cc4[N+](=O)[O-])n3)cc12 | sEH | 0 |
252,947,712 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | CCON(CC)C(=O)CN.Cl | CCON(CC)C(=O)CNc1nc(Nc2cnc(C(=O)OC)cn2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | BRD4 | 0 |
15,440,419 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COC(=O)c1cccc(N)n1 | CS(=O)(=O)c1cccc(N)c1 | COC(=O)c1cccc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)n1 | HSA | 0 |
52,729,365 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cl)c(C)n2)nc(Nc2c(C)cc(Cl)nc2Cl)n1 | BRD4 | 0 |
226,503,320 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Nc1ccc(Cl)c(F)c1 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(Nc4cccc(N5CCCC5)c4)nc(Nc4ccc(Cl)c(F)c4)n3)nc2c1 | sEH | 0 |
226,085,613 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCC3CC4CC3C3CC43)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)c1 | BRD4 | 0 |
18,041,249 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CC(C)CC(Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCCNC(=O)c2ccc(Cl)cc2)n1)C(=O)N[Dy] | sEH | 0 |
231,181,437 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCC3(OC)CCC3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)cc1C | BRD4 | 0 |
121,007,071 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | N#Cc1ccc2nc(N)sc2c1 | CC1CC(CNc2nc(Nc3nc4ccc(C#N)cc4s3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)C(C)O1 | HSA | 0 |
216,510,094 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1 | HSA | 0 |
284,018,652 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCC2CCCCC(F)(F)C2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | BRD4 | 0 |
23,201,574 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.NCc1ncon1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2ccc(SC)c(C#N)c2)nc(NCc2ncon2)n1 | BRD4 | 0 |
20,759,865 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(CN)c1c(Cl)cccc1Cl | N#Cc1cccc(N)n1 | CCCCC(Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(Nc2cccc(C#N)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
265,360,954 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | COc1ccc(N)cc1[N+](=O)[O-] | COc1ccc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1[N+](=O)[O-] | HSA | 0 |
191,856,854 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | CCOC(=O)c1cnc(Nc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)cn1 | sEH | 0 |
259,620,772 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cc1c(Br)cncc1CN.Cl.Cl | COC(CN)C1CCOC1 | COC(CNc1nc(NCc2cncc(Br)c2C)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1)C1CCOC1 | HSA | 0 |
151,753,989 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Cc1cc(CN)c(C)o1 | CSCc1nnc(CNc2nc(NCc3cc(C)oc3C)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)[nH]1 | BRD4 | 0 |
182,820,627 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CC(CN)S(C)=O | CC(CNc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2cc3cccnc3c3ncccc23)n1)S(C)=O | BRD4 | 0 |
294,111,632 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Nc1cncc(Cl)n1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(Nc2cncc(Cl)n2)nc(Nc2nc(Cl)cc(Cl)n2)n1 | sEH | 0 |
275,238,869 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cn1ncc2cc(N)ccc21 | Cc1nn(C)c2ncc(CN)cc12.Cl | Cc1nn(C)c2ncc(CNc3nc(Nc4ccc5c(cnn5C)c4)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)cc12 | sEH | 0 |
269,982,921 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | Cl.NCC1(F)CCCCC1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCC2(F)CCCCC2)nc(Nc2ccc(-n3cccc3)cc2)n1)N[Dy] | BRD4 | 0 |
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