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 |
|---|---|---|---|---|---|---|
17,318,033 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc(-n2cncn2)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cccc(-n5cncn5)c4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
243,571,154 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCc1cccs1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCc2cccs2)n1)N[Dy] | sEH | 1 |
17,430,800 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C#CCOc1cccc(CN)c1.Cl | CSSCCN.Cl | C#CCOc1cccc(CNc2nc(NCCSSC)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | sEH | 1 |
83,310,641 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCc2nc3cnccc3s2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
17,978,655 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(F)(F)C1CC1 | Cl.NC1CCC(=O)CC1 | CC(C)CC(Nc1nc(NCC(F)(F)C2CC2)nc(NC2CCC(=O)CC2)n1)C(=O)N[Dy] | BRD4 | 1 |
65,404,499 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(C)(C)c1ccc(O)c(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(C(C)(C)C)ccc4O)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)ccc2[nH]1 | sEH | 1 |
219,338,119 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)ncc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2cnc(Cl)cc2C)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
9,976,865 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(F)c(F)cc1N | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | C=CC[C@H](Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cc(F)c(F)cc2C(=O)OC)n1)C(=O)N[Dy] | sEH | 1 |
110,539,340 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)sc1C | sEH | 1 |
178,613,514 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(Nc4nc(-c5ccc(Cl)cc5)cs4)nc(Nc4cc([N+](=O)[O-])ccc4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
284,716,431 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Nc1cc(=O)[nH]c(=S)[nH]1 | Cc1cc(Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
83,205,809 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)c1C | sEH | 1 |
164,765,850 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCc2ccc(OC)c(OC)c2C)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1 | BRD4 | 1 |
82,136,105 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | NCCC(O)C1CCCC1 | Cc1cnc(Nc2nc(NCCC(O)C3CCCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
82,475,894 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Nc1ccc2c(c1)CCCC2=O | O=C1CCCc2cc(Nc3nc(NCCC4OCCc5ccccc54)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccc21 | sEH | 1 |
46,213,630 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1cn2nc(Cl)ccc2n1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cncn2C)nc(Nc2cn3nc(Cl)ccc3n2)n1 | HSA | 1 |
117,150,312 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCCC3CC3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
82,773,467 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnc(-c4ccccc4)o3)nc(Nc3nccc(Cl)n3)n2)CC1 | sEH | 1 |
16,525,617 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1C | Cn1ccc(N)n1 | COC(=O)c1ccc(Nc2nc(Nc3ccn(C)n3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
83,580,275 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3ccncc3F)nc(NCc3ccc4scnc4c3)n2)CC1 | sEH | 1 |
15,783,267 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Cl.Cn1cc(N)ccc1=O | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cn1cc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
187,551,277 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | NCc1cnns1 | CN1CCN(c2ccc(Nc3nc(NCc4cnns4)nc(Nc4ccc(C(=O)N[Dy])cc4)n3)cc2F)CC1 | HSA | 1 |
165,122,389 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(NCc3nnc4ncccn34)n2)c1 | HSA | 1 |
220,235,428 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)n1 | HSA | 1 |
54,288,272 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc(Cn2ccnc2)cc1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)c1C | sEH | 1 |
83,683,547 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Br)c(F)n1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(Br)c(F)n2)n1)NCc1ccccc1 | sEH | 1 |
28,437,319 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | N#Cc1cnc2c(C#N)cnn2c1N | CCOC(=O)c1csc(Nc2nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)nc(Nc3c(C#N)cnc4c(C#N)cnn34)n2)n1 | HSA | 1 |
283,003,788 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCc2ccnc(-n3cncn3)c2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
83,024,360 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Nc1cc(F)cc(F)c1 | COCc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(F)cc(F)c2)n1 | sEH | 1 |
82,441,499 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | NCc1cc(C(F)F)on1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(C(F)F)on3)nc(NCC3(CO)CC=CC3)n2)CC1 | sEH | 1 |
83,595,116 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
217,870,795 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | Cc1ccncc1N | Cc1ccncc1Nc1nc(Nc2ncc([N+](=O)[O-])s2)nc(Nc2cccnc2C(=O)N[Dy])n1 | HSA | 1 |
18,188,973 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cc1conc1CN | Cc1conc1CNc1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,531,841 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | COc1cnc(N)cn1 | COc1cnc(Nc2nc(NCc3cccnc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
188,267,019 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
64,433,960 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CN1CCN(CCN)CC1 | Cl.Cl.NCc1cncc(F)c1 | CN1CCN(CCNc2nc(NCc3cncc(F)c3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)CC1 | sEH | 1 |
19,000,395 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCc1nccn1C(F)F | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCCc3nccn3C(F)F)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)n[nH]1 | BRD4 | 1 |
20,364,834 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCCCC(F)(F)C1 | Cl.Cn1cc(N)ccc1=O | CCC(C)C(Nc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,272,274 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCNC(=O)c3cnccn3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
92,506,709 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2cccc3ocnc23)n1 | sEH | 1 |
82,639,556 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cn1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(O)cn2)n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
81,711,401 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | C#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)n2)cc1 | sEH | 1 |
82,167,308 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(CNc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NCCN1CCOCC1 | sEH | 1 |
233,010,547 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | NCC1CSCCN1Cc1ccccc1 | O=C1Cc2cc(Nc3nc(NCC4CSCCN4Cc4ccccc4)nc(N4CCCC4C(=O)N[Dy])n3)ccc2N1 | HSA | 1 |
121,111,242 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cc1ccsc1CN | COC(=O)c1ccc(Nc2nc(NCc3sccc3C)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
284,716,482 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Nc1ccc(Cl)cc1F | Cc1cc(Nc2nc(Nc3ccc(Cl)cc3F)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
81,904,211 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cscc1N.Cl | NCc1cccc(C(=O)N2CCCC2)c1 | COC(=O)c1cscc1Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,410,314 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | CC(CN)Sc1ccccc1 | CC(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)c(C#N)c2)n1)Sc1ccccc1 | sEH | 1 |
47,610,755 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCCC3CSC3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)c1 | sEH | 1 |
83,460,035 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCS(=O)Cc3ccccc3)nc(NCc3nc4cc(F)ccc4o3)n2)CC1 | sEH | 1 |
29,475,612 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Cl.Cn1cc(N)ccc1=O | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
98,925,057 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
68,803,953 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CNC(=O)COCCN.Cl | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)COCCNc1nc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | BRD4 | 1 |
52,803,671 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cn1nnc(N)n1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cncc(F)c2)nc(Nc2nnn(C)n2)n1 | sEH | 1 |
81,706,538 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1ccc(CN)cc1.Cl | CC(C)NC(=O)NCCN.Cl.Cl | C#CCOc1ccc(CNc2nc(NCCNC(=O)NC(C)C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
73,760,834 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cc1cccnc1NC(=O)CCNc1nc(NCCC2CSC2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 1 |
259,657,926 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cc1cc(N)ccn1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2ccnc(C)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
167,591,498 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ccc([N+](=O)[O-])c(Br)c1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)c1 | sEH | 1 |
268,310,464 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | Cc1cc2cc(CN)ccc2[nH]1 | COc1ncccc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | HSA | 1 |
268,082,147 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC1(CCCCNc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)OCCO1 | sEH | 1 |
236,576,243 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CN1CCN(c2ccc(N)cc2F)CC1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CN1CCN(c2ccc(Nc3nc(NCC4(O)C5C6CC7C8C6CC5C8C74)nc(NC(CC(=O)N[Dy])c4ccc(Br)cc4)n3)cc2F)CC1 | sEH | 1 |
97,021,836 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Nc1ccc2c(c1)COC2=O | CC(F)(F)CNc1nc(Nc2ccc3c(c2)COC3=O)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
234,183,587 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1nc(-c2cccnc2)cs1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])C1CCN(c2nc(NCc3nnc4ncccn34)nc(Nc3nc(-c4cccnc4)cs3)n2)C1 | sEH | 1 |
19,425,174 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3ccc(F)c(Cl)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1 | BRD4 | 1 |
127,930,847 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCC2CCN(CC(F)F)CC2)nc(NCC2(C3CC3)CCCO2)n1 | sEH | 1 |
82,661,342 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CCC4=O)n2)n1 | sEH | 1 |
94,443,895 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC2CC2C1 | Nc1cc(=O)[nH]c(=S)[nH]1 | O=C(N[Dy])[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCC2CCC3CC3C2)nc(Nc2cc(=O)[nH]c(=S)[nH]2)n1 | HSA | 1 |
203,729,566 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])c1cc(I)ccc1Nc1nc(Nc2ccsc2)nc(Nc2nncs2)n1 | HSA | 1 |
81,749,285 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC(C)(C)CCC#N)n3)n2n1 | sEH | 1 |
253,633,878 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(Cl)ccn1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(Nc2cc(Cl)ccn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
237,373,959 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc2c(c1)CNC2=O | Cc1conc1CN | Cc1conc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
261,336,717 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1ccc2c(c1)CNC2=O | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)cc1 | BRD4 | 1 |
81,769,541 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC(C)c4c(Cl)cccc4Cl)n3)cc(C(F)(F)F)c2)cn1 | sEH | 1 |
83,377,466 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | Nc1nc(=O)[nH]cc1Br | O=c1nc(Nc2nc(NCC3OCCc4ccsc43)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Br)c[nH]1 | sEH | 1 |
21,619,900 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | CCCCC(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)n1)C(=O)N[Dy] | HSA | 1 |
83,835,284 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | O=C(CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(Cl)cc(Cl)n2)n1)N1CCN(c2ccccn2)CC1 | sEH | 1 |
82,047,986 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Cc1nnc(N)s1 | Cc1cc(C#N)c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nnc(C)s3)n2)s1 | sEH | 1 |
284,386,203 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | NCc1cccc2c1OCO2 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCc4cccc5c4OCO5)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
73,083,261 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Cl.Cn1cc(N)ccc1=O | CC1CN(c2cc(CNc3nc(Nc4ccc(=O)n(C)c4)nc(NC(CCc4ccccc4)C(=O)N[Dy])n3)ccn2)CCO1 | BRD4 | 1 |
285,229,077 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 1 |
152,335,120 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CCC#CCN | CCC#CCNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | HSA | 1 |
215,879,680 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Nc1nc2c(Br)cccc2s1 | CN1CCN(c2ccc(Nc3nc(Nc4nc5c(Br)cccc5s4)nc(Nc4ccccc4C(=O)c4ccccc4C(=O)N[Dy])n3)cc2F)CC1 | HSA | 1 |
44,442,660 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)c(F)c(F)c1 | NCC1CSCCN1Cc1ccccc1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCC2CSCCN2Cc2ccccc2)nc(Nc2cc(F)c(F)c(F)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,809,602 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOC(C)CN | CC1CCc2nc(CN)sc2C1 | C=CCOC(C)CNc1nc(NCc2nc3c(s2)CC(C)CC3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
268,219,116 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | NCc1ccc(CN2CCCC2=O)cc1 | COC(CNc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1)CC(N)=O | BRD4 | 1 |
265,614,843 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccc(N)cc1[N+](=O)[O-] | COc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1[N+](=O)[O-] | BRD4 | 1 |
83,527,037 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(NCC3(CO)CC4C=CC3C4)n2)CC1 | sEH | 1 |
83,525,477 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | NCc1ccc(Oc2cccnc2)c(F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc(Oc4cccnc4)c(F)c3)nc(NCC3(C4CC4)CCCO3)n2)CC1 | sEH | 1 |
126,882,838 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC1CN2CCN1CC2 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCc2cncc(F)c2)nc(NCC2CN3CCN2CC3)n1 | HSA | 1 |
44,530,645 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CC(=O)N2 | N#Cc1nc[nH]c1N | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2[nH]cnc2C#N)n1)C(=O)N[Dy] | HSA | 1 |
73,435,956 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | NCc1ccc(NC(=O)c2ccco2)cc1 | Cc1ncccc1Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,221,907 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | NCCC(=O)NCc1ccncc1 | Cc1cnc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
125,462,802 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Br.NCc1cccc(Br)n1 | COC(=O)c1cc(Nc2nc(NCc3cccc(Br)n3)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
213,105,712 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2cnc3n2CCOC3)nc(NCC2CCOC3(CCOCC3)C2)n1 | HSA | 1 |
250,631,924 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | C=CCOCCCN | C=CCOCCCNc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 1 |
125,723,997 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1ncccc1Nc1nc(NCC2(c3ccc(Cl)cc3Cl)CCCC2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
187,983,864 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | Cl.NCCNC(=O)c1ccn[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCCCCF)nc(NCCNC(=O)c3ccn[nH]3)n2)cc1 | BRD4 | 1 |
284,706,117 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | CC1Cc2cc(CN)ccc2O1 | Cc1cc(F)ccc1Nc1nc(NCc2ccc3c(c2)CC(C)O3)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
159,174,059 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | C=CCOCCN | C=CCOCCNc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2cccnc2C(=O)OCC)n1 | sEH | 1 |
284,618,931 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4ccc(OC)c(OC)c4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)on2)c1 | BRD4 | 1 |
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