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 |
|---|---|---|---|---|---|---|
82,063,238 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Nc1nc2cccc(Br)n2n1 | Cc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3cccc(Br)n3n2)n1 | sEH | 1 |
99,321,960 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | COC(=O)c1ccc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
29,922,436 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCc2cncc(F)c2)nc(Nc2cc(N)c(C(=O)N[Dy])cc2OC)n1 | HSA | 1 |
82,469,435 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCCC(O)C2CCCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
55,733,592 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CNC(=O)c1ccc(N)cc1F | Nc1nc(F)nc2nc[nH]c12 | CNC(=O)c1ccc(Nc2nc(Nc3nc(F)nc4nc[nH]c34)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cc1F | BRD4 | 1 |
31,338,531 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Nc1ccc2c(c1)CNC2=O | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3ccc4c(c3)CNC4=O)n2)cn1 | BRD4 | 1 |
121,353,579 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(O)c(N)c1 | CC1(C)CC(CN)C(C)(C)O1 | Cc1cnc(O)c(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
247,814,149 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cl.NCc1nnc2ncccn12 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2cn[nH]c2)nc(NCc2nnc3ncccn23)n1)N[Dy] | HSA | 1 |
73,254,153 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cl.NCC1CCCC1 | COc1ccc(CNc2nc(NCC3CCCC3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
82,288,775 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])C1CCC(CNc2nc(NCC#Cc3cccnc3)nc(NCC3Cc4ccccc4NC3=O)n2)CC1 | sEH | 1 |
95,250,895 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | NCc1ccc2[nH]ccc2c1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC=Cc2cccnc2)nc(NCc2ccc3[nH]ccc3c2)n1 | HSA | 1 |
18,833,250 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)c1ccc(N)cc1F | Nc1ccc2c(c1)CNC2=O | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc(S(C)(=O)=O)c(F)c2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
187,702,848 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Nc1n[nH]c2cc(Cl)ccc12 | CS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)cc1 | BRD4 | 1 |
100,807,019 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCC2Cc3ccccc3C2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 1 |
83,266,946 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC=Cc3cccnc3)nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)n2)CC1 | sEH | 1 |
83,182,949 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | NCC1(CO)CC=CC1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCC4(CO)CC=CC4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)n2)cc1 | sEH | 1 |
263,943,188 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | COc1cncc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)c1 | sEH | 1 |
81,718,661 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | Nc1cc(-c2cccc(Br)c2)no1 | C=C(Cl)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | sEH | 1 |
82,316,225 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(NCCN2CCCS2(=O)=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
103,940,926 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Nc1nc(Br)cn2ccnc12 | Cc1nccnc1Nc1nc(Nc2nc(Br)cn3ccnc23)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
182,982,529 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2nc(Cl)cc(Cl)n2)n1 | HSA | 1 |
102,938,685 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](Cc2ccccc2F)C(=O)N[Dy])n1)Sc1ccccc1 | BRD4 | 1 |
82,508,303 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ncn1 | sEH | 1 |
135,938,119 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2c(Br)cccc2C(=O)N[Dy])n1 | HSA | 1 |
82,483,142 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CC4CCC3C4)nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)n2)CC1 | sEH | 1 |
274,559,418 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | C=CCOC(C)CN | N#Cc1nc[nH]c1N | C=CCOC(C)CNc1nc(Nc2[nH]cnc2C#N)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
82,248,938 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cl.NCCc1cc(Br)c(Br)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3cc(Br)c(Br)s3)nc(NCC(=O)N3CCCO3)n2)CC1 | sEH | 1 |
57,575,443 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Nc1n[nH]c2ncccc12 | Cc1ccc(C[C@H](Nc2nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)nc(Nc3n[nH]c4ncccc34)n2)C(=O)N[Dy])cc1 | HSA | 1 |
99,407,499 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | NCc1nc2c(s1)CCCC2 | COc1ccc(Nc2nc(NCc3nc4c(s3)CCCC4)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)cc1[N+](=O)[O-] | BRD4 | 1 |
264,673,420 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3cncc(F)c3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)cc(=O)n(C)c1=O | HSA | 1 |
193,779,978 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)c(OC(F)(F)F)c1 | BRD4 | 1 |
19,560,386 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(Cl)cc(Cl)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(OC(C)(C)C)C(Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2nc(Cl)cc(Cl)n2)n1)C(=O)N[Dy] | sEH | 1 |
293,948,161 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2cc3cccnc3c3ncccc23)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
131,796,869 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@@H]1CC[C@H](Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3ncc([N+](=O)[O-])s3)n2)C1 | sEH | 1 |
83,093,624 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | COC1CCC(CCN)CC1 | COc1nc(Cl)ncc1Nc1nc(NCCC2CCC(OC)CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
143,619,043 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
82,052,387 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | Cc1cc(C)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4c(s3)CN(C(=O)OCc3ccccc3)CC4)n2)c(=O)[nH]1 | sEH | 1 |
82,370,804 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCc3cscc3C(F)(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
261,256,758 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc(Cl)cn1 | O=C(C[C@@H](Nc1nc(Nc2ccc(Cl)cn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccs1)N[Dy] | BRD4 | 1 |
18,203,928 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCCc1cc(=O)[nH][nH]1 | CC(CCN)S(C)=O | CC(C)CC(Nc1nc(NCCCc2cc(=O)[nH][nH]2)nc(NCCC(C)S(C)=O)n1)C(=O)N[Dy] | BRD4 | 1 |
153,494,428 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc4nccnc4c3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)o1 | HSA | 1 |
83,268,806 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | NCC1CC2(CC2)CO1 | O=C(CCNc1nc(NCC2CC3(CC3)CO2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)Nc1ccncc1 | sEH | 1 |
139,259,382 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc(Cl)nc2)n1 | BRD4 | 1 |
226,699,899 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CCC#CCNc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 1 |
71,948,207 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.Cl.NCc1cn[nH]c1 | CC(C)(CCC#N)CNc1nc(NCc2cn[nH]c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 1 |
213,894,361 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(F)cc4C)nc(Nc4cccc(I)c4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
21,844,806 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1ccc2c(c1)CNC2=O | CCOc1cc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(Nc3ccc4c(c3)CNC4=O)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 1 |
172,791,823 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCCNC(=O)c1ccno1 | O=C(NCCNc1nc(NCc2cnc3n2CCOC3)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1)c1ccno1 | HSA | 1 |
248,663,886 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.Cn1cc(N)ccc1=O | COc1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc1OC | BRD4 | 1 |
82,678,358 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3nccnc3c2)n1 | sEH | 1 |
162,602,924 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | N#Cc1nc[nH]c1N | COc1ccc(O)c(Nc2nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)nc(Nc3[nH]cnc3C#N)n2)c1 | sEH | 1 |
106,855,422 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | CC(CCN)S(C)=O | CCC(CNc1nc(NCCC(C)S(C)=O)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
122,572,424 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 1 |
51,701,264 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2c(C)cc(C)cc2C(=O)N[Dy])n1 | sEH | 1 |
19,456,290 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(OC(F)(F)F)c(Cl)c1 | NCc1noc2c1COCC2 | CC(OC(C)(C)C)C(Nc1nc(NCc2noc3c2COCC3)nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
13,272,190 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1nccnc1N | Nc1nc2cccc(Br)n2n1 | COC(=O)c1nccnc1Nc1nc(Nc2nc3cccc(Br)n3n2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 1 |
72,237,019 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | NCC1CCCn2ccnc21 | Cc1c(Br)cncc1CNc1nc(NCC2CCCn3ccnc32)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 1 |
292,397,003 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1ccncc1Nc1nc(NCc2nccn2-c2ccccc2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | sEH | 1 |
97,578,623 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCOc4ccc(F)c(F)c4)nc(N[C@@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
82,616,219 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | NCc1cc(C(F)F)on1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(C(F)F)on3)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)CC1 | sEH | 1 |
97,466,179 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCc4cncc(F)c4)nc(N[C@@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)cn2)CC1 | HSA | 1 |
55,240,625 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1n[nH]c2ncccc12 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCC2CSC2)nc(Nc2n[nH]c3ncccc23)n1 | sEH | 1 |
83,708,636 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Nc1cccc(F)n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cccc(F)n3)nc(Nc3ccc(F)cc3F)n2)CC1 | sEH | 1 |
44,086,426 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Nc1cn2nc(Cl)ccc2n1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2cncc(F)c2)nc(Nc2cn3nc(Cl)ccc3n2)n1)C(=O)N[Dy] | HSA | 1 |
267,871,743 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2ccc3c(c2)CC(=O)N3)n1)N[Dy] | BRD4 | 1 |
81,995,060 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)n1 | Cc1sc(CN)nc1C(C)C | COc1ccnc(Nc2nc(NCc3nc(C(C)C)c(C)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
82,634,714 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(N4CCOCC4)cc3)n2)s1 | sEH | 1 |
82,712,429 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccnc(-c4ccccc4)c3)n2)n1 | sEH | 1 |
18,324,726 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)c(C(F)(F)F)c1 | Nc1nc(Cl)c2cc[nH]c2n1 | CC(C)CC(Nc1nc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1)C(=O)N[Dy] | BRD4 | 1 |
203,729,554 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1ccnc(Cl)c1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(Nc2ccnc(Cl)c2)nc(Nc2nncs2)n1 | HSA | 1 |
13,437,354 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | COC(CN)C1CCOC1 | COC(CNc1nc(Nc2ccc(O)c(C)c2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1)C1CCOC1 | BRD4 | 1 |
182,054,985 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Cl.Cn1cc(N)ccc1=O | CCOC(=O)c1csc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)nc(Nc3ccc(=O)n(C)c3)n2)n1 | BRD4 | 1 |
38,637,026 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cn[nH]c2)nc(NCc2ccc3[nH]c(C)cc3c2)n1 | sEH | 1 |
279,902,162 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1ccc2cnccc2c1 | O=C(N[Dy])[C@@H]1CCCCN1c1nc(Nc2ccc3cnccc3c2)nc(Nc2cccc3ocnc23)n1 | sEH | 1 |
29,885,149 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CC(CN)c1c(Cl)cccc1Cl | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC=Cc2cccnc2)nc(NCC(C)c2c(Cl)cccc2Cl)n1 | HSA | 1 |
154,604,648 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3c(I)cccc3C(=O)N[Dy])nc(Nc3cccc4cnccc34)n2)sc1Br | sEH | 1 |
163,039,008 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | NCc1cc2c(s1)CCSC2 | N#Cc1ccc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)cc1 | BRD4 | 1 |
125,551,710 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1cccc(OCc2ccccc2)c1 | COc1ccc(Nc2nc(Nc3cccc(OCc4ccccc4)c3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
82,142,021 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)c(C)n2)n1 | sEH | 1 |
118,420,373 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCC1CCCC1 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCCC2CSC2)nc(NCC2CCCC2)n1 | sEH | 1 |
82,051,853 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCc3c(C)cc(C)[nH]c3=O)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n[nH]1 | sEH | 1 |
196,300,718 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCc1ccc(Oc2cccnc2)c(F)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
229,771,729 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCOCC2)c1 | Nc1nc[nH]n1 | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2nc[nH]n2)n1 | HSA | 1 |
118,613,001 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1cnns1 | O=C1NCc2cc(Nc3nc(NCc4cnns4)nc(N[C@H](Cc4cc(F)cc(F)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,480,384 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | Cn1cc(C2(CNc3nc(NCCCNC(=O)c4ccc(F)cc4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)CCCO2)cn1 | sEH | 1 |
19,480,491 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)COC2=O | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc4c(c3)COC4=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1 | BRD4 | 1 |
82,788,320 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(-n4ccnn4)c3)nc(Nc3ncncc3Br)n2)CC1 | sEH | 1 |
69,148,372 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)cc1 | HSA | 1 |
277,399,199 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4noc(C5CCOCC5)n4)nc(N4Cc5ccccc5C[C@@H]4CC(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
74,384,868 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCc1cn2cc(Cl)ccc2n1 | COc1nc(Cl)ncc1Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,956,314 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Nc1nccc(=O)[nH]1 | CN1CCN(c2ccc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4nccc(=O)[nH]4)n3)cc2F)CC1 | sEH | 1 |
82,823,693 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Br.Br.NCC1CCCN1c1cccnn1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCC3CCCN3c3cccnn3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
82,359,884 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1ccc(Cl)cc1F | NC(=O)c1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)cc3F)n2)ccn1 | sEH | 1 |
219,132,202 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCc2ccc3c(c2)CC(=O)N3C)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
233,079,745 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2cncc(Cl)n2)nc(N2CCCC2C(=O)N[Dy])n1 | HSA | 1 |
108,618,017 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCc1cccs1 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCCC2CSC2)nc(NCc2cccs2)n1 | sEH | 1 |
154,267,273 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCc4cnc5n4CCOC5)nc(Nc4c(I)cccc4C(=O)N[Dy])n3)nc12 | HSA | 1 |
98,711,513 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4cscc4C(F)(F)F)nc(N[C@@H](Cc4ccc(F)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
140,407,008 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1nc2c(s1)CCCCC2 | O=C1NCc2cc(Nc3nc(NCc4nc5c(s4)CCCCC5)nc(Nc4c(C(=O)O)cccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
261,098,341 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | N#Cc1cncnc1N | Nc1n[nH]c2cc(F)ccc12 | N#Cc1cncnc1Nc1nc(Nc2n[nH]c3cc(F)ccc23)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1 | HSA | 1 |
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