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 |
|---|---|---|---|---|---|---|
76,709,036 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cc1nccnc1Nc1nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)nc(NC2(C(=O)N[Dy])CCC2)n1 | sEH | 0 |
254,870,095 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2cncc(F)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1)c1ccsc1 | HSA | 0 |
131,816,698 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(Nc2ncncc2Br)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | HSA | 0 |
163,408,734 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | NCCc1ncc(Br)s1 | O=C(O)c1cc(Nc2nc(NCCc3ncc(Br)s3)nc(Nc3nccs3)n2)cc(C(=O)N[Dy])c1 | BRD4 | 0 |
97,887,744 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | CC(C)c1nc(N)sc1Br | CC(C)c1nc(Nc2nc(Nc3ccc(N4CCOCC4)cn3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)sc1Br | BRD4 | 0 |
143,170,048 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2sc(C)c(C)c2C#N)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | HSA | 0 |
36,541,070 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCC1CCCC1(F)F | N#Cc1cc(F)ccc1N | COc1ccc(Nc2nc(NCCC3CCCC3(F)F)nc(Nc3ccc(F)cc3C#N)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
80,250,418 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | COc1ncccc1N | COc1ncccc1Nc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | HSA | 0 |
92,856,636 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cc1cc(N)ncc1[N+](=O)[O-] | COc1ccc(CNc2nc(Nc3cc(C)c([N+](=O)[O-])cn3)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 0 |
138,519,412 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | NCc1nccs1 | CN1CCN(c2ccc(Nc3nc(NCc4nccs4)nc(Nc4c(C(=O)N[Dy])ccc5ccccc45)n3)cc2F)CC1 | HSA | 0 |
105,794,207 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Nc1cc(CO)ccn1 | CCON(C)C(=O)CNc1nc(Nc2cc(CO)ccn2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | sEH | 0 |
163,102,339 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Nc1ncnc2[nH]cnc12 | O=C(O)c1cc(Nc2nc(NCCCCN3CCCC3)nc(Nc3ncnc4[nH]cnc34)n2)cc(C(=O)N[Dy])c1 | HSA | 0 |
90,695,606 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc([N+](=O)[O-])c(N)n1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(Nc2nc(OC)ccc2[N+](=O)[O-])nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | sEH | 0 |
282,045,324 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc3c(c2)OCCCO3)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
133,022,763 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | COc1ncc(N)cc1C(F)(F)F | CCOC(=O)c1csc(Nc2nc(Nc3cnc(OC)c(C(F)(F)F)c3)nc(Nc3c(Br)cc(C(=O)N[Dy])cc3Br)n2)n1 | BRD4 | 0 |
92,122,534 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)n1 | HSA | 0 |
123,207,529 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ccc(O)c(N)c1 | Cl.NCc1cnc(Cl)s1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCc3cnc(Cl)s3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1 | HSA | 0 |
75,524,253 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1cc(C)nc(Nc2nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc(NC3(C(=O)N[Dy])CC3)n2)n1 | BRD4 | 0 |
123,086,120 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(Nc3ncccc3CO)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cn1 | sEH | 0 |
247,188,925 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3ccc4nccnc4c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)n1 | HSA | 0 |
260,680,796 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COc1ncc(N)cn1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3cnc(OC)nc3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)c1 | sEH | 0 |
263,588,736 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Cc1nc(Cl)ccc1N | Cc1nc(Cl)ccc1Nc1nc(Nc2nc(-c3ccc(F)cc3)cs2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | BRD4 | 0 |
151,256,974 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(Nc3ccc(F)cc3F)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)cc(OC)c1 | HSA | 0 |
38,680,352 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Nc1ccc2nccnc2c1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC(F)(F)CC2CC2)nc(Nc2ccc3nccnc3c2)n1 | sEH | 0 |
250,867,984 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Nc1cnccn1 | COc1cnc(Nc2nc(Nc3cnccn3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cn1 | HSA | 0 |
169,632,675 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCCC2CSC2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | BRD4 | 0 |
96,974,524 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCN | Cn1ncc(C#N)c1N | C=CCOCCNc1nc(Nc2c(C#N)cnn2C)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
287,230,594 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | NCCc1ncc(Br)s1 | N#CC1=C(Nc2nc(NCCc3ncc(Br)s3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)CCC1 | HSA | 0 |
176,078,819 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NCc2nnc3ncccn23)nc(NCc2nnc3c(=O)[nH]ccn23)n1 | sEH | 0 |
194,351,776 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | Cc1cnc(Cl)cc1Nc1nc(Nc2ccc(C(=O)N[Dy])cn2)nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)n1 | HSA | 0 |
132,159,559 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | Cc1c([C@@H]2[C@@H](CNc3nc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc(N[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)CC(=O)N2C)cnn1C | HSA | 0 |
97,408,792 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Cl.Cl.NCc1ncccc1F | Cc1sc(C)c(CNc2nc(NCc3ncccc3F)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c1Br | HSA | 0 |
11,920,860 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | NCc1cnc(-c2ccccc2)o1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3cnc(-c4ccccc4)o3)nc(Nc3nc(-c4ccc(Cl)c(Cl)c4)cs3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
28,216,502 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cccc(N2CCCC2)c1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)nc(Nc3cccc(N4CCCC4)c3)n2)c1 | sEH | 0 |
189,823,394 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | COc1cc2c(cc1CNc1nc(Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n1)OCO2 | sEH | 0 |
135,798,056 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(Nc3ccc(C#N)cc3[N+](=O)[O-])nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)ccc1F | sEH | 0 |
100,806,123 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Nc1nc(F)cc(F)n1 | O=C1CC(CNc2nc(Nc3nc(F)cc(F)n3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)CN1 | BRD4 | 0 |
152,550,420 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1ccc2c(c1)CCCC2=O | CC(C)(C#N)c1ccc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)cc1 | BRD4 | 0 |
117,497,685 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(Nc2nc3c(s2)CCCC3)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | BRD4 | 0 |
164,774,451 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(Nc3ccc(OC)c(OC)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)CC1 | BRD4 | 0 |
105,876,116 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCCC(C)(OC)OC)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c1 | sEH | 0 |
148,918,727 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC2CC2C1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCC3CCC4CC4C3)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)nc1C | sEH | 0 |
42,349,095 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc2c(c1)C(=O)CCC2 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc4c(c3)C(=O)CCC4)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 0 |
100,464,614 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | CC1CN(S(=O)(=O)CCN)CC(C)O1 | COc1cc(Br)ccc1Nc1nc(NCCS(=O)(=O)N2CC(C)OC(C)C2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 0 |
207,545,564 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCC(=O)NCc3ccncc3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)cn1 | sEH | 0 |
114,927,340 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCC(=O)N2CCCO2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1)c1ccco1 | HSA | 0 |
124,726,000 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1ccc2cc(Br)ccc2c1 | Cn1cc(Nc2nc(Nc3ccc4cc(Br)ccc4c3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)ccc1=O | HSA | 0 |
171,132,232 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cl.NCc1cnc(Cl)s1 | CC1CN(S(=O)(=O)CCNc2nc(NCc3cnc(Cl)s3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)CC(C)O1 | HSA | 0 |
241,752,239 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | O=C(COC[C@H]1CCCN1c1nc(NCCC(=O)Nc2ccncc2)nc(Nc2cccc(N3CCCC3)c2)n1)N[Dy] | sEH | 0 |
121,887,290 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | COc1ncccc1N | COc1ncccc1Nc1nc(Nc2ccc3c(c2)OCCCO3)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 0 |
163,888,135 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCNC(=O)C1 | Cl.NCc1nc2ccccc2o1 | O=C1CC(CNc2nc(NCc3nc4ccccc4o3)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)CCN1 | HSA | 0 |
99,673,713 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | N#CC1(NC(=O)CNc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
112,073,268 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@@H](Nc1nc(Nc2ccc3c(c2)C(O)CCC3)nc(Nc2nc3c(s2)CCCC3)n1)C1CC1 | BRD4 | 0 |
70,775,653 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1nc(F)cc(F)n1 | Nc1cc(=O)[nH]c(=S)[nH]1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(Nc3nc(F)cc(F)n3)nc(Nc3cc(=O)[nH]c(=S)[nH]3)n2)c1 | HSA | 0 |
8,028,658 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc2cccc(N)c2n1 | NCc1nc2c(s1)CCCC2 | C=CCC[C@@H](Nc1nc(NCc2nc3c(s2)CCCC3)nc(Nc2cccc3ccc(C)nc23)n1)C(=O)N[Dy] | HSA | 0 |
232,126,853 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | COC(CN)CC(N)=O.Cl | COC(CNc1nc(NCCC2OCCC2(C)C)nc(N2CCCC2C(=O)N[Dy])n1)CC(N)=O | sEH | 0 |
41,592,241 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(=O)c1cncc(N)c1 | Cl.NCCS(=O)(=O)C1CCOCC1 | COC(=O)c1cncc(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)c1 | HSA | 0 |
128,983,410 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | CN1CCN(C(=O)CCN)CC1 | Cc1nc(CNc2nc(NCCC(=O)N3CCN(C)CC3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)ccc1C(C)O | BRD4 | 0 |
202,622,793 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | NCc1cnns1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2cnns2)nc(Nc2nccc3cccnc23)n1 | BRD4 | 0 |
186,715,736 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cn1ccc(S(=O)(=O)NCCN)c1 | Cc1ccnc(Cl)c1Nc1nc(NCCNS(=O)(=O)c2ccn(C)c2)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | sEH | 0 |
57,740,874 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | C#CCOc1ccc(CN)cc1.Cl | COc1cc(N)cc(OC)c1 | C#CCOc1ccc(CNc2nc(Nc3cc(OC)cc(OC)c3)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
201,879,167 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1cc(N2CCCC2)ccn1 | CSc1ccc(CNc2nc(Nc3cc(N4CCCC4)ccn3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)cc1C#N | sEH | 0 |
90,791,525 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | CC(CN)Sc1ccccc1 | Cc1cc(Nc2nc(NCC(C)Sc3ccccc3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)ncc1Cl | sEH | 0 |
237,965,989 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCC(=O)Nc1nccs1 | NCc1cccc2c1OCO2 | O=C(CC1(CNc2nc(NCC(=O)Nc3nccs3)nc(NCc3cccc4c3OCO4)n2)CCCCC1)N[Dy] | HSA | 0 |
286,619,731 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | N#Cc1cncnc1N | CC1CN(c2cc(CNc3nc(Nc4ncncc4C#N)nc(N4c5ccccc5C[C@H]4C(=O)N[Dy])n3)ccn2)CCO1 | HSA | 0 |
73,614,408 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCCOCC(F)F)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)(C1)OC2 | BRD4 | 0 |
100,857,914 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Cl.NCC(=O)NC1CCC1 | O=C(CNc1nc(NCCn2cnc3sccc3c2=O)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)NC1CCC1 | sEH | 0 |
234,039,691 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | COc1cccc(N)n1 | COc1cccc(Nc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(N3CCC(C(=O)N[Dy])C3)n2)n1 | HSA | 0 |
154,020,200 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | NCC1CCC(C(F)F)CC1 | Cc1ccccc1-c1csc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)n1 | sEH | 0 |
202,585,593 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1ccc2cc(Br)ccc2c1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(Nc2ccc3cc(Br)ccc3c2)nc(Nc2nc(-c3ccc(F)cc3)cs2)n1 | BRD4 | 0 |
183,740,002 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | COc1ccc(CN)cc1C#N.Cl | COc1ccc(CNc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3ccc(C#N)cc3[N+](=O)[O-])n2)cc1C#N | HSA | 0 |
55,610,318 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | NCc1nccs1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCc3nccs3)nc(Nc3nc4ccccc4c4c3ncn4CC(C)C)n2)cc1 | sEH | 0 |
179,527,212 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1cncnc1 | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(Nc2cncnc2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 0 |
234,203,252 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1ncc(Cl)nc1Cl | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3ncc(Cl)nc3Cl)nc(N3CCC(C(=O)N[Dy])C3)n2)c1 | sEH | 0 |
234,958,639 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NC/C=C/Br | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(NC/C=C/Br)nc(N2CC(C(=O)N[Dy])C2)n1 | HSA | 0 |
193,569,500 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1ccc(-n2cccc2)cc1 | O=C(N[Dy])c1ccc(Nc2nc(NCC(O)COc3ccccc3Br)nc(Nc3ccc(-n4cccc4)cc3)n2)c(OC(F)(F)F)c1 | sEH | 0 |
169,530,158 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCc4cscc4C(F)(F)F)nc(Nc4cc(Cl)ccc4C(=O)N[Dy])n3)(C1)OC2 | sEH | 0 |
185,416,520 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC(C)(OC)C2CC2)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1 | sEH | 0 |
194,069,410 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Nc1nc(=O)[nH]cc1Br | CN(C)c1nc(Cl)c(CNc2nc(Nc3ccc(C(=O)N[Dy])cn3)nc(Nc3nc(=O)[nH]cc3Br)n2)s1 | HSA | 0 |
85,038,495 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCCC(C)O)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)CC1 | BRD4 | 0 |
55,153,509 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | NCc1cccc(N2CCOCC2)c1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2ccc(O)cc2Cl)n1 | BRD4 | 0 |
153,483,960 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3ccc4c(c3)COC4=O)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)c(C)s1 | BRD4 | 0 |
22,529,286 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | NCC1(O)CCCC1 | N#Cc1cccnc1N | CCOc1cc(Nc2nc(NCC3(O)CCCC3)nc(Nc3ncccc3C#N)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
144,015,352 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | COC(CNc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1)C1CCOC1 | HSA | 0 |
21,668,252 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2cnccc2c1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | CCCCC(Nc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2ccc3cnccc3c2)n1)C(=O)N[Dy] | sEH | 0 |
92,035,754 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cn1c(CNc2nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)n[nH]c1=O | sEH | 0 |
182,122,266 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cc1nc(CN)ccc1C(C)O.Cl.Cl | COC(=O)c1cc(Nc2nc(NCc3ccc(C(C)O)c(C)n3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)ccc1F | BRD4 | 0 |
106,906,415 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | Nc1[nH]c(=O)ncc1F | CN(CCNc1nc(Nc2[nH]c(=O)ncc2F)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1)C1CCOCC1 | sEH | 0 |
53,796,309 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cc1nc(CN)oc1C.Cl.Cl | Cc1cccnc1NC(=O)CCNc1nc(NCc2nc(C)c(C)o2)nc(Nc2c(C(=O)N[Dy])ccc(C)c2C)n1 | BRD4 | 0 |
224,853,451 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Cl.NCC1CCCC2(CCC2)C1O | Cc1cnc(Cl)cc1Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 0 |
197,114,439 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2ccnc(Cl)c2)nc(Nc2ccc(C(F)(F)F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
239,289,369 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | N#CC1=C(N)CCC1 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(NC2=C(C#N)CCC2)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
217,662,778 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2cc(Cl)ccc2F)nc(Nc2cccnc2C(=O)N[Dy])n1)OC | HSA | 0 |
158,042,311 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1ccc(F)c(C(F)(F)F)c1 | CC1(C)CCOC1CCNc1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2cc(Br)c(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
163,626,010 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | Cc1nncn1CCCN.Cl | COC(CNc1nc(NCCCn2cnnc2C)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1)C1CCCOC1 | HSA | 0 |
209,514,356 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1cccc(CN2CCCCC2)c1 | Cc1c(CNc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3cccc(C(=O)N[Dy])c3)n2)oc2ccc(F)cc12 | sEH | 0 |
157,004,196 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(CC)C(=O)CN.Cl | Cl.Cl.NCCC(=O)Nc1ccncc1 | CCON(CC)C(=O)CNc1nc(NCCC(=O)Nc2ccncc2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
213,264,156 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Nc1nccnc1Cl | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2cccc(C(F)(F)F)n2)nc(Nc2nccnc2Cl)n1 | BRD4 | 0 |
32,569,204 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1cccc(-n2cncn2)c1 | CCC(CC)(CN)OC | CCC(CC)(CNc1nc(Nc2cccc(-n3cncn3)c2)nc(Nc2cc(OC)cc(OC)c2C(=O)N[Dy])n1)OC | HSA | 0 |
223,646,311 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)C1(CN)CCC1 | CS(=O)C1(CNc2nc(NCC3(CS(C)(=O)=O)CCOCC3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)CCC1 | HSA | 0 |
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