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 |
|---|---|---|---|---|---|---|
194,044,207 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2cc(Br)ccn2n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cn2)nc(Nc2nc3cc(Br)ccn3n2)n1 | HSA | 1 |
270,604,477 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.NCC1CC2(C1)CC2(F)F | Cc1ccncc1Nc1nc(NCC2CC3(C2)CC3(F)F)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 1 |
134,656,219 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1nc2ccccc2s1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCc2nc3ccccc3s2)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
275,164,446 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.NCCOCC(F)F | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCOCC(F)F)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)ccc1=O | BRD4 | 1 |
284,428,773 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CN)CCC2(CC1)OCCO2 | NCCC1CCOC1 | CC1(CNc2nc(NCCC3CCOC3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)CCC2(CC1)OCCO2 | BRD4 | 1 |
103,565,462 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Nc1cc[nH]n1 | CC1(C)CC(CCNc2nc(Nc3cc[nH]n3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)C(=O)N1 | sEH | 1 |
126,026,176 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Nc1n[nH]c2ncccc12 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2(O)CCCC2)nc(Nc2n[nH]c3ncccc23)n1 | HSA | 1 |
82,836,848 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cc1cc(Cl)nnc1N | Cc1cc(Cl)nnc1Nc1nc(NCC(C)(C)CCC#N)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
203,343,243 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(I)cc3C(=O)N[Dy])nc(Nc3cccc(F)c3C#N)n2)ccc1=O | BRD4 | 1 |
146,279,674 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | COc1cncc(Nc2nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)c1 | HSA | 1 |
82,318,640 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | NCCCCN1CCCC1 | O=C(NCCNc1nc(NCCCCN2CCCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)c1ccc(Cl)cc1 | sEH | 1 |
146,640,121 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
19,483,896 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)OCCCO2 | Nc1nccnc1Br | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc3c(c2)OCCCO3)nc(Nc2nccnc2Br)n1)C(=O)N[Dy] | BRD4 | 1 |
46,959,995 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1ncccc1Nc1nc(Nc2nc(C)c(C(=O)OCC)s2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | sEH | 1 |
71,839,561 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1cnc(Cl)nc1 | Nc1nc2cccc(Br)n2n1 | O=C(CC[C@H](Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2nc3cccc(Br)n3n2)n1)C(=O)N[Dy])OC1CCCCC1 | HSA | 1 |
82,867,058 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1ccc(N2CCOCC2)cn1 | CC1(C)CCOC1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(N3CCOCC3)cn2)n1 | sEH | 1 |
91,153,031 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(CO)CC=CC4)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
226,953,316 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | Cc1cc(C#N)cnc1Nc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | HSA | 1 |
83,845,634 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncc(Cl)c(Cl)n3)n2)n1 | sEH | 1 |
294,984,286 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cccnc3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)n1 | HSA | 1 |
82,309,340 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCOc3cccc(F)c3)nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)n2)CC1 | sEH | 1 |
83,634,320 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CC1 | sEH | 1 |
82,113,737 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | Cc1cccc2oc(CCNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cc(Cl)nc(Cl)c4[N+](=O)[O-])n3)nc12 | sEH | 1 |
47,129,523 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | NCc1ccc(CN2CCCC2=O)cc1 | COc1cccc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)n1 | BRD4 | 1 |
220,583,686 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)n[nH]1 | HSA | 1 |
82,699,217 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4cnccc34)n2)ccc1F | sEH | 1 |
83,590,688 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cc1ccc(Cl)c(N)c1 | Cc1ccc(Cl)c(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
82,867,082 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Nc1ccc2c(c1)C(=O)CCC2 | CC1(C)CCOC1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)C(=O)CCC3)n1 | sEH | 1 |
81,801,101 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1ccc(-c2ncc[nH]2)cc1 | CCC(CC)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(-c3ncc[nH]3)cc2)n1)OC | sEH | 1 |
203,335,257 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCC(c2cncn2C)N2CCCC2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1)Cn1cccn1 | BRD4 | 1 |
81,895,532 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cn1c(=O)cc(N)[nH]c1=O | COC(=O)c1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(=O)n(C)c(=O)[nH]3)n2)cc1OC | sEH | 1 |
72,671,213 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCCC3CSC3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc(OC)c1 | sEH | 1 |
18,785,688 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1Cl.Cl | Nc1c(F)cccc1F | COc1ccc(Nc2nc(Nc3c(F)cccc3F)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1Cl | BRD4 | 1 |
17,192,916 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(F)c(Cl)c1 | NCC1CCC(F)(F)CC1 | CC(C)(C)OCC(Nc1nc(NCC2CCC(F)(F)CC2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
47,104,629 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Cl.NCCC1CC1 | COc1ccc(CNc2nc(NCCC3CC3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)c(C)c1OC | BRD4 | 1 |
109,818,468 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
55,432,044 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cl.Cl.NCc1ccc2scnc2c1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2ccc3scnc3c2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
74,616,306 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cn1cc(CNc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c(Br)n1 | BRD4 | 1 |
82,822,913 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | N#Cc1c(N)sc2c1CCCC2 | CC(C)(C#N)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3sc4c(c3C#N)CCCC4)n2)cc1 | sEH | 1 |
218,137,595 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C)c(N)cn1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1cc(C)c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)cn1 | sEH | 1 |
82,175,054 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccc(N4CCOCC4)c3)nc(NCC3CCN(CC(F)F)CC3)n2)CC1 | sEH | 1 |
268,595,624 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCCC2CCCC2(F)F)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 1 |
178,093,771 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])c1ccc([N+](=O)[O-])cc1Nc1nc(NCc2cncc(F)c2)nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)n1 | HSA | 1 |
95,908,859 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | C#CCOc1cccc(CN)c1.Cl | C#CCOc1cccc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,298,144 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(C)s1 | sEH | 1 |
68,525,356 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc2nsnc2c1 | Nc1nc(Cl)c(C=O)c(Cl)n1 | N#Cc1ccc(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3nc(Cl)c(C=O)c(Cl)n3)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
82,125,704 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1ncc(F)cc1[N+](=O)[O-] | Cc1ccncc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1 | sEH | 1 |
83,634,653 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)n1 | sEH | 1 |
18,401,619 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncccc2c1 | NCc1cccnc1OC(F)F | CC(C)CC(Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
255,193,536 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1ccc(CN)c(C)c1OC | Cl.Cn1cc(N)ccc1=O | COc1ccc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)c(C)c1OC | BRD4 | 1 |
56,065,295 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3cccc(-n4ccnn4)c3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)n1 | sEH | 1 |
81,776,891 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Nc1cc(F)c(F)cc1Br | CC1(C)CC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(F)c(F)cc3Br)n2)C(=O)N1 | sEH | 1 |
131,845,363 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc(C(C)=O)cc2F)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | HSA | 1 |
169,720,305 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCCC1CCOC1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCCC2CCOC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
192,246,323 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(C(=O)N[Dy])cc3O)n2)nc1 | sEH | 1 |
74,352,537 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | COc1ccc(Nc2nc(NCC3(OCCO)CCS(=O)(=O)C3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
21,486,111 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCc1coc2ccccc12 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCCCC(Nc1nc(NCCc2coc3ccccc23)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
72,898,184 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4cccc5cnccc45)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)cn2)CC1 | sEH | 1 |
284,655,393 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cl.NCC(=O)NC1CCC1 | COc1ncccc1Nc1nc(NCC(=O)NC2CCC2)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
64,531,473 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cc(N)ccn1 | NCc1cc(C(F)F)on1 | COc1cc(Nc2nc(NCc3cc(C(F)F)on3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
63,958,455 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCC1OCCc2ccccc21 | NCc1ccc(NC(=O)c2ccco2)cc1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCCC3OCCc4ccccc43)nc(NCc3ccc(NC(=O)c4ccco4)cc3)n2)cc1 | BRD4 | 1 |
284,671,876 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cl.Cl.NCc1cncc(F)c1 | CSC1(CNc2nc(NCc3cncc(F)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)CCOCC1 | HSA | 1 |
110,831,640 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NCC3CCCN3c3cccnn3)n2)C1 | BRD4 | 1 |
107,751,937 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Nc1nc(=O)[nH]cc1Br | O=C1CCC(N2C(=O)c3cccc(Nc4nc(Nc5nc(=O)[nH]cc5Br)nc(N[C@@H](Cc5ccsc5)C(=O)N[Dy])n4)c3C2=O)C(=O)N1 | HSA | 1 |
204,028,759 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)nc(Nc3cncc(OC)n3)n2)sc1Br | HSA | 1 |
13,242,438 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | Nc1nc2c(s1)CCCC2 | CNC(=O)c1ccc(Nc2nc(Nc3nc4c(s3)CCCC4)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
82,263,563 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Nc1ccc2nccnc2c1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(OCCO)CCS(=O)(=O)C3)nc(Nc3ccc4nccnc4c3)n2)CC1 | sEH | 1 |
82,514,558 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCc2ccc3[nH]ccc3c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)OC | sEH | 1 |
83,605,562 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)CC1 | sEH | 1 |
128,521,044 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ncc(F)cc3[N+](=O)[O-])nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
209,476,627 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1cn2cccc(F)c2n1 | COc1cncc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(Nc3cccc(C(=O)N[Dy])c3)n2)n1 | HSA | 1 |
82,511,588 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | N#Cc1ncc(N)cc1C(F)(F)F | N#Cc1ncc(Nc2nc(NCc3cc(=O)c(O)co3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
82,571,225 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)nnc2Cl)n1)NCc1ccccc1 | sEH | 1 |
17,556,234 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOc1cc(N)ccn1 | NCc1cn2cccc(F)c2n1 | CCOc1cc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(NC(CC(C)C)C(=O)N[Dy])n2)ccn1 | BRD4 | 1 |
185,081,876 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | N#Cc1c[nH]nc1N | N#Cc1c[nH]nc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2ccc3c(c2)CNCC3)n1 | sEH | 1 |
82,781,357 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | COC(=O)c1nc(Cl)c(Cl)nc1N | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nccnc2Br)n1 | sEH | 1 |
255,043,065 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CCOC(=O)c1cnc(SC)nc1N | CC(CCN)S(C)=O | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCCC(C)S(C)=O)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
229,274,313 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | NC[C@@H]1CCC(=O)N1 | O=C1CC[C@@H](CNc2nc(NCCn3cnc4ccsc4c3=O)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)N1 | BRD4 | 1 |
124,337,067 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Cl.Cn1cc(N)ccc1=O | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
264,526,047 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
18,307,797 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(CO)ccn1 | CC(C)CC(Nc1nc(Nc2cc(CO)ccn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
192,552,381 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(O)c1 | BRD4 | 1 |
131,229,262 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)n[nH]1 | HSA | 1 |
251,696,801 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)CC1 | sEH | 1 |
155,696,287 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])c1cccc(OC(F)(F)F)c1Nc1nc(Nc2cccc3cnccc23)nc(Nc2nc(Br)cn3ccnc23)n1 | HSA | 1 |
19,051,755 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Nc1ncnc2[nH]cnc12 | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2ncnc3[nH]cnc23)n1)C(=O)N[Dy] | BRD4 | 1 |
82,074,512 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccnc(C)c2)n1 | sEH | 1 |
82,904,726 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | NCC1(CO)CCOC1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC2(CO)CCOC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
8,981,643 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | CC(O)(CN)c1ccsc1 | C=CC[C@@H](Nc1nc(NCC(C)(O)c2ccsc2)nc(Nc2ccc(OC)c(OC)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
123,369,897 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | NCCC1CCOC1 | COc1ccc(Nc2nc(NCCC3CCOC3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1Cl | BRD4 | 1 |
86,507,636 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCCc4nnc(C)s4)nc(N[C@@H](C(=O)N[Dy])C4CCCCC4)n3)ccc2[nH]1 | sEH | 1 |
83,059,382 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Cc1cccc(CCCN)n1 | COc1ccc(Nc2nc(NCCCc3cccc(C)n3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)c1 | sEH | 1 |
13,604,145 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Cn1c(N)cc(=O)n(C)c1=O | Cn1cc(Nc2nc(Nc3cc(=O)n(C)c(=O)n3C)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,376,422 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C1Nc2ccccc2CC1CNc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
79,097,604 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc(Cl)s1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C1CCCN1Cc1ccc(CNc2nc(NCc3cnc(Cl)s3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)cc1 | BRD4 | 1 |
176,608,952 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cc(N)n[nH]1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C)[nH]n2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 1 |
139,351,147 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4cccc5cnccc45)nc(Nc4c(C(=O)N[Dy])ccc5ccccc45)n3)cc2)ccn1 | HSA | 1 |
86,458,566 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCc3nc(C)ccc3O)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1Cl | BRD4 | 1 |
82,564,625 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | Cl.NCc1cnc(Cl)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnc(Cl)s3)nc(Nc3cc(Cl)ccn3)n2)CC1 | sEH | 1 |
33,213,894 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cn1cc(N)ccc1=O | CC1(C)CC(CN)C(C)(C)O1 | COc1cc(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(Nc3ccc(=O)n(C)c3)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 1 |
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