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 |
|---|---|---|---|---|---|---|
228,523,865 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCc3cccnc3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)cc1Cl | sEH | 0 |
294,952,922 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC[C@]1(CO)COC[C@H]2CCCN21 | Nc1ccc(N2CCOCC2)cn1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NC[C@]2(CO)COC[C@H]3CCCN32)nc(Nc2ccc(N3CCOCC3)cn2)n1)C(=O)N[Dy] | sEH | 0 |
243,688,190 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | Nc1nnc(S)s1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCC2(O)CC2)nc(Nc2nnc(S)s2)n1)N[Dy] | sEH | 0 |
289,431,145 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | COc1cc(F)c(Cl)cc1N | COc1cc(F)c(Cl)cc1Nc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
47,114,919 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | COc1cccc(N)n1 | COc1cccc(Nc2nc(Nc3ccc(OC)c([N+](=O)[O-])c3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)n1 | BRD4 | 0 |
39,178,311 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | CC1CCCC(CN)O1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC2CCCC(C)O2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1 | BRD4 | 0 |
263,399,839 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | CC(CN)c1nccs1 | CC(CNc1nc(Nc2c3ccccc3nc3ccccc23)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1)c1nccs1 | HSA | 0 |
147,602,378 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Cn1c(CNc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)n[nH]c1=O | sEH | 0 |
137,559,425 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(Nc2cnc(OC)cn2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | sEH | 0 |
121,042,776 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cc1ccc(N)c(Cl)n1 | CCOCCCNc1nc(Nc2ccc(C)nc2Cl)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
194,161,827 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | COC(CN)CC(N)=O.Cl | COc1c(F)ccc(F)c1CNc1nc(NCC(CC(N)=O)OC)nc(Nc2ccc(C(=O)N[Dy])cn2)n1 | BRD4 | 0 |
155,261,558 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | COC1(OC)CC(CN)C1 | COC1(OC)CC(CNc2nc(NCC3CC(C(N)=O)=NO3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)C1 | sEH | 0 |
73,064,597 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Nc1cc2cccnc2c2ncccc12 | CC1(C)CC(CCNc2nc(Nc3cc4cccnc4c4ncccc34)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)C(=O)N1 | sEH | 0 |
292,559,369 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NCC3Cc4ccccc4C3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
113,394,393 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | CN(C)c1cccnc1CN | CCC1COCCN1CCNc1nc(NCc2ncccc2N(C)C)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
173,313,821 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | NCc1cc(C(F)F)on1 | CC1CN(c2cc(CNc3nc(NCc4cc(C(F)F)on4)nc(Nc4cc(F)c(F)cc4C(=O)N[Dy])n3)ccn2)CCO1 | sEH | 0 |
217,558,014 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Nc1ccc2c(c1)COC2=O | O=C1OCc2cc(Nc3nc(NCC45CCCC(CO4)C5)nc(Nc4cccnc4C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
50,135,214 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | N#Cc1cnc2c(C#N)cnn2c1N | CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3C)nc(Nc3c(C#N)cnc4c(C#N)cnn34)n2)n1 | BRD4 | 0 |
159,167,420 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | NCCC1OCCc2ccccc21 | CCOC(=O)c1cnc(Nc2nc(NCCC3OCCc4ccccc43)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)cn1 | sEH | 0 |
275,016,837 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | O=C(C[C@H](Nc1nc(NCC=Cc2cccnc2)nc(NCCC(=O)Nc2ccncc2)n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 0 |
193,911,876 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Nc1ccc2nsnc2c1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3ncccc3CO)n2)c(OC(F)(F)F)c1 | BRD4 | 0 |
288,237,219 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCCNC(=O)c2ccno2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
74,196,109 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Cl.NCC(=O)NCc1ccncc1 | CCOC(=O)c1cncnc1Nc1nc(NCC(=O)NCc2ccncc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
135,387,504 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | Nc1nc2nc[nH]c2c(=O)[nH]1 | COc1nc(Br)ccc1Nc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
184,660,760 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Nc1ccc(Cl)nc1 | N#Cc1ccc(CNc2nc(Nc3ccc(Cl)nc3)nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)n2)nc1 | sEH | 0 |
177,865,096 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])nc(Nc2cccc(OC)c2F)n1 | HSA | 0 |
275,789,298 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Nc1ccc2ncccc2c1 | CN1CCN(CCNc2nc(Nc3ccc4ncccc4c3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)CC1 | BRD4 | 0 |
251,958,909 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | COc1cnc(Nc2nc(NCC(=O)NCCN3CCOCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)nc1 | BRD4 | 0 |
124,245,517 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NCC(C)N3CCC3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cnc1Br | HSA | 0 |
193,667,577 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1N1CCC(C(N)=O)CC1 | NCC1(O)CCSC1 | NC(=O)C1CCN(c2ncccc2CNc2nc(NCC3(O)CCSC3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)CC1 | BRD4 | 0 |
236,313,878 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Nc1cc(F)cc(F)c1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(Nc2cc(F)cc(F)c2)nc(Nc2cccc3[nH]ccc23)n1 | sEH | 0 |
93,187,263 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCCC3CCCC3(F)F)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
283,827,997 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCC3CC4CC3C3CC43)nc(N3[C@H](C(=O)N[Dy])C[C@@H]4CCCC[C@@H]43)n2)c(C)o1 | HSA | 0 |
144,046,630 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | COc1cc(C)c(N)cn1 | Cc1cc(N)cnc1Br | COc1cc(C)c(Nc2nc(Nc3cnc(Br)c(C)c3)nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)n2)cn1 | HSA | 0 |
56,587,370 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cncc(Cl)n1 | Nc1ccc2nccn2c1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3ccc4nccn4c3)nc(Nc3cncc(Cl)n3)n2)cc1 | sEH | 0 |
201,710,208 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 0 |
27,188,948 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(Cl)ccc1Cl | NCC1(CO)CC=CC1 | COC(=O)CC(Nc1nc(NCC2(CO)CC=CC2)nc(Nc2nc(Cl)ccc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
280,864,340 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4cc(F)cc(F)c4[N+](=O)[O-])nc(N4CCC[C@H]4C(=O)N[Dy])n3)sc2c1 | sEH | 0 |
99,321,066 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(OC)c(OC)cc1N | N#Cc1c[nH]nc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2n[nH]cc2C#N)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | BRD4 | 0 |
91,141,088 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NC/C=C/Br)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | sEH | 0 |
7,997,276 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)n(-c2ccccc2)n1 | Nc1cccnc1Cl | C=CCC[C@@H](Nc1nc(Nc2cccnc2Cl)nc(Nc2cc(C)nn2-c2ccccc2)n1)C(=O)N[Dy] | sEH | 0 |
45,239,482 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)sc1C | HSA | 0 |
215,429,125 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | NC1COC1 | O=C(N[Dy])c1c(Nc2nc(NCc3c[nH]c4ccccc34)nc(NC3COC3)n2)cccc1[N+](=O)[O-] | HSA | 0 |
233,375,354 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COCc1ccccc1CN | NCc1noc2c1COCC2 | COCc1ccccc1CNc1nc(NCc2noc3c2COCC3)nc(N2CCC(C(=O)N[Dy])C2)n1 | sEH | 0 |
100,894,065 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCc2nc3ccccc3o2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
201,841,177 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | Cc1cc(CN)c(C)[nH]1 | COc1ccnc(Nc2nc(NCc3cc(C)[nH]c3C)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
110,546,867 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cc1cc(Cl)nnc1N | Cc1cc(Cl)nnc1Nc1nc(NCc2nc3cnccc3s2)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
234,846,774 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(N3CC(C(=O)N[Dy])C3)n2)c1 | BRD4 | 0 |
158,329,569 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(Cl)c1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | Cc1cc(Cl)cc(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
182,204,571 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2cc(OC)ccc2Cl)n1 | BRD4 | 0 |
12,277,902 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)c1 | Cl.NCC1CCCC1 | COc1cncc(Nc2nc(NCC3CCCC3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
263,304,685 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | N#Cc1cc(N)ccc1Cl | N#Cc1cc(Nc2nc(NCC3(OCCO)CCC3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)ccc1Cl | HSA | 0 |
197,838,647 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCc2cc(F)c(Cl)cc2F)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | sEH | 0 |
188,058,200 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])c1ccc(Nc2nc(NCc3nc4ccccc4o3)nc(Nc3[nH]c(=O)ncc3F)n2)cc1 | sEH | 0 |
219,732,666 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(NCC2(OCCO)CCC2)nc(Nc2cc(Cl)nnc2Cl)n1 | BRD4 | 0 |
43,367,069 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1ccc(-c2ccccc2)cn1 | Cl.NCCC(=O)NCc1ccccc1 | CSc1ncc(Nc2nc(NCCC(=O)NCc3ccccc3)nc(Nc3ccc(-c4ccccc4)cn3)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
189,734,702 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | Nc1ccc2nsnc2c1 | CNC(=O)C(O)CNc1nc(Nc2ccc3nsnc3c2)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | sEH | 0 |
268,377,297 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | C=CCSCCN | C=CCSCCNc1nc(Nc2cc(C)nn2-c2ccccc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | BRD4 | 0 |
206,385,465 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCCC(=O)Nc4ccncc4)nc(Nc4ccc5cc(C(=O)N[Dy])ccc5c4)n3)(C1)OC2 | BRD4 | 0 |
280,359,743 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Nc1ccncc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3ccncc3[N+](=O)[O-])nc(N3CCC[C@H]3C(=O)N[Dy])n2)ccc1O | sEH | 0 |
205,467,064 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(Nc2ccc([N+](=O)[O-])cc2C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | HSA | 0 |
18,547,099 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | NCC1CCN(c2ccncc2)CC1 | CC(OC(C)(C)C)C(Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2ccc(C(C)(C)C#N)cc2)n1)C(=O)N[Dy] | HSA | 0 |
162,205,389 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Nc1cc[nH]n1 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(Nc2cc[nH]n2)n1 | BRD4 | 0 |
72,429,293 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(NCc4nnc(C5CCOC5)[nH]4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)c2)CC1 | sEH | 0 |
245,669,300 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | NCc1cnn(Cc2ccccc2)c1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC(=O)N2CCCO2)nc(NCc2cnn(Cc3ccccc3)c2)n1)N[Dy] | sEH | 0 |
266,666,065 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Nc1cc(=O)[nH]c(=O)[nH]1 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2cnn(Cc3ccccc3)c2)nc(Nc2cc(=O)[nH]c(=O)[nH]2)n1)N[Dy] | HSA | 0 |
219,896,230 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(Nc3ccc(F)cc3CO)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)cc1CN1CCOCC1 | HSA | 0 |
97,199,929 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cc1cc(N)nn1C | COc1cc(CNc2nc(Nc3cc(C)n(C)n3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c(Br)cn1 | HSA | 0 |
243,054,778 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Nc1cccnc1[N+](=O)[O-] | CCOC(=O)c1cnc(Nc2nc(Nc3cccnc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cn1 | HSA | 0 |
39,276,347 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | COc1cccc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)n2)c1C(=O)N[Dy] | sEH | 0 |
169,870,326 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2cc(Cl)ccc2C(=O)N[Dy])nc(Nc2cccnc2[N+](=O)[O-])n1 | BRD4 | 0 |
257,876,238 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | NCCC(O)C1CCCC1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | O=C(C[C@@H](Nc1nc(NCCc2nnc3c(=O)[nH]ccn23)nc(NCCC(O)C2CCCC2)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 0 |
88,814,820 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | O=Cc1c(Cl)nc(Nc2nc(NCC3CCOC4(CCOCC4)C3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)nc1Cl | BRD4 | 0 |
122,644,739 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Cn1nccc1N | Cn1nccc1Nc1nc(NCCn2cnc3sccc3c2=O)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 0 |
20,468,298 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)cnc1Cl | Cl.NCC1CCCC2(CCC2)C1O | CCC(C)C(Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2cc(Cl)cnc2Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
4,795,662 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(N)ccc1[N+](=O)[O-] | Nc1cccc(F)n1 | C#CC[C@H](Nc1nc(Nc2cccc(F)n2)nc(Nc2ccc([N+](=O)[O-])c(C)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
256,236,295 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COC(CN)CC(N)=O.Cl | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | COC(CNc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1)CC(N)=O | HSA | 0 |
159,172,112 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Nc1nc2ccccc2o1 | CCOC(=O)c1cncnc1Nc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2nc3ccccc3o2)n1 | sEH | 0 |
220,862,425 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | COc1cc(CN)c(Br)cn1 | COc1cc(CNc2nc(NCCc3coc4ccccc34)nc(Nc3cncc(C(=O)N[Dy])n3)n2)c(Br)cn1 | HSA | 0 |
2,714,730 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.N#CC1(NC(=O)CN)CC1 | CCOC(=O)c1nnc(N)o1 | C#CC[C@@](C)(Nc1nc(NCC(=O)NC2(C#N)CC2)nc(Nc2nnc(C(=O)OCC)o2)n1)C(=O)N[Dy] | BRD4 | 0 |
262,214,677 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | Cl.NCCOCC(F)F | O=C(C[C@@H]1CCCN1c1nc(NCCOCC(F)F)nc(NCC2(OCCO)CCC2)n1)N[Dy] | HSA | 0 |
171,289,449 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | CC1(C)CC(CCN)C(=O)N1.Cl | COc1cc(CNc2nc(NCCC3CC(C)(C)NC3=O)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)c2ccccc2n1 | BRD4 | 0 |
256,802,756 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | NCCN1CCC2(C1)OCCO2 | NCCC1CCOC1 | O=C(C[C@@H](Nc1nc(NCCC2CCOC2)nc(NCCN2CCC3(C2)OCCO3)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | sEH | 0 |
86,251,744 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Nc1cc(Cl)nc(Cl)n1 | COC(=O)c1cccc(Nc2nc(Nc3cc(Cl)nc(Cl)n3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)n1 | HSA | 0 |
124,104,789 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3cccnc3Cl)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 0 |
155,638,504 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1 | HSA | 0 |
88,571,433 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCc3oc4ccc(F)cc4c3C)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)oc1C | BRD4 | 0 |
152,091,017 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | Cn1ccnc1N | Cn1ccnc1Nc1nc(NCc2cnoc2C2CC2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | sEH | 0 |
272,353,723 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | NCc1ccc2[nH]ccc2c1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2nccnc2Br)n1)N[Dy] | HSA | 0 |
231,651,326 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccccc3-c3cnn(C)c3)nc(Nc3ncc(C(=O)N[Dy])s3)n2)n1 | sEH | 0 |
260,381,125 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | C#CCOc1cccc(CN)c1.Cl | Cl.NCCCNC(=O)C1CCC1 | C#CCOc1cccc(CNc2nc(NCCCNC(=O)C3CCC3)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)c1 | HSA | 0 |
128,905,647 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | Cl.Cl.NCCn1cc(C2CC2)nn1 | Cc1cc(Cl)nnc1Nc1nc(NCCn2cc(C3CC3)nn2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
173,124,986 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)n1 | sEH | 0 |
9,823,105 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)Nc1cccc(N)n1 | CN(C)c1cccnc1CN | C=CC[C@H](Nc1nc(NCc2ncccc2N(C)C)nc(Nc2cccc(NC(C)=O)n2)n1)C(=O)N[Dy] | HSA | 0 |
194,983,765 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1F | NCC(O)COc1cccc(Cl)c1Cl | O=C(N[Dy])c1ccc(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(Nc3ncc(Cl)cc3F)n2)nc1 | HSA | 0 |
181,026,500 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(F)c1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cc(F)cc(C(=O)OC)c2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
80,151,559 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)c1 | HSA | 0 |
287,182,247 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])[C@@H]1Cc2ccccc2N1c1nc(NCc2cccc3cc[nH]c23)nc(NCC2CCCN2c2cccnn2)n1 | sEH | 0 |
15,553,574 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COc1ncc(N)cn1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | COc1ncc(Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)cn1 | sEH | 0 |
216,950,388 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Nc1ncnc2c1ncn2C1CCCCO1 | CN(C)c1ncccc1CNc1nc(Nc2cccnc2C(=O)N[Dy])nc(Nc2ncnc3c2ncn3C2CCCCO2)n1 | BRD4 | 0 |
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