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 |
|---|---|---|---|---|---|---|
81,956,108 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Cl.NCc1cccc2cc[nH]c12 | COc1cc(F)ccc1Nc1nc(NCc2cccc3cc[nH]c23)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
159,827,018 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCCC3CSC3)nc(Nc3cccc(OCc4ccccc4)c3)n2)c1 | sEH | 1 |
82,373,372 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)CC1 | sEH | 1 |
103,637,869 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3cccnc3N(C)C)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c1C | HSA | 1 |
83,734,019 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccsc3C(F)(F)F)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)CC1 | sEH | 1 |
184,630,489 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])c1ccc(Nc2nc(NCCn3cc(C4CC4)nn3)nc(NCc3cncc(F)c3)n2)cc1Cl | HSA | 1 |
81,946,448 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(Br)ccc1N | Nc1ccc2cn[nH]c2c1 | COc1cc(Br)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3cn[nH]c3c2)n1 | sEH | 1 |
167,196,398 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCNC(N)=O | NC(=O)NCCNc1nc(NCc2cncc(F)c2)nc(Nc2cc(C(=O)N[Dy])ccc2Cl)n1 | sEH | 1 |
81,709,628 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#CCOc1cccc(CN)c1.Cl | Nc1ccc(F)cc1Cl | C#CCOc1cccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)cc3Cl)n2)c1 | sEH | 1 |
259,079,751 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(C[C@@H](Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 1 |
18,148,835 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cncnc1N | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(C)CC(Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ncncc2C#N)n1)C(=O)N[Dy] | sEH | 1 |
284,618,955 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COc1cncc(N)c1 | COc1cncc(Nc2nc(Nc3ccc(OC)c(OC)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1 | BRD4 | 1 |
82,305,563 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)C1CCC1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCCCNC(=O)C3CCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
102,757,197 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cl.Cn1cc(N)ccc1=O | Cc1cc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)cc(Cl)n1 | BRD4 | 1 |
188,267,055 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)n1 | BRD4 | 1 |
82,467,914 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(CCNc1nc(NCc2nccn2-c2ccccc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NC1CCCC1 | sEH | 1 |
127,994,994 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)nc1C(C)C | BRD4 | 1 |
290,979,623 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC#CCNc1nc(NCCC2C(=O)N(Cc3ccccc3C)N=C2CC)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | sEH | 1 |
122,509,635 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCc3ccc(-n4cncn4)cc3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)c(Br)n1 | BRD4 | 1 |
46,896,765 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | Cl.NCc1cc(Br)no1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCCC(C)S(C)=O)nc(NCc2cc(Br)no2)n1 | BRD4 | 1 |
295,065,858 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1F | CC(CN)c1nccs1 | CC(CNc1nc(Nc2ccc(F)c(Cl)c2F)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n1)c1nccs1 | BRD4 | 1 |
19,530,066 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccncc1Cl | Cl.NCC1CCCC1 | CC(OC(C)(C)C)C(Nc1nc(NCC2CCCC2)nc(Nc2ccncc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
55,498,630 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | CC(C)(C)c1cc(N)n[nH]1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2cncc(F)c2)nc(Nc2cc(C(C)(C)C)[nH]n2)n1 | HSA | 1 |
202,257,400 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(Cl)c(C#N)c2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | HSA | 1 |
288,872,230 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Nc1ncnc(Cl)c1Cl | CN1CCN(c2ccc(Nc3nc(Nc4ncnc(Cl)c4Cl)nc(N4CCCC[C@@H]4C(=O)N[Dy])n3)cc2F)CC1 | HSA | 1 |
24,296,647 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1c(Br)cncc1CN.Cl.Cl | Cl.Cl.Cn1cncc1CN | CCc1cccc(Nc2nc(NCc3cncc(Br)c3C)nc(NCc3cncn3C)n2)c1C(=O)N[Dy] | HSA | 1 |
284,799,507 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1nnc(CCCNc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
82,501,592 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Cl.NCC1CC12CCOCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3c(Br)cncc3Br)nc(NCC3CC34CCOCC4)n2)CC1 | sEH | 1 |
273,487,631 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Nc1ccc2nccnc2c1Br | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(Nc3ccc4nccnc4c3Br)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)CC1 | sEH | 1 |
252,374,843 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1ccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)c([N+](=O)[O-])c1 | sEH | 1 |
83,655,377 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(Cl)nc(Cl)n3)n2)ncn1 | sEH | 1 |
82,366,637 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | COc1cc(C#N)c(F)cc1N | COc1cc(C#N)c(F)cc1Nc1nc(NCc2cocn2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
90,847,163 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncc(C)s4)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
22,690,219 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1ccc(Cn2ccnc2)cc1 | Cc1ccncc1N | CCOc1cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cnccc3C)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 1 |
294,524,037 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | CC1(C)CC(CN)C(C)(C)O1 | Cc1cc(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
269,364,591 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COc1ccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc1OC | BRD4 | 1 |
29,200,977 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)cc1Cl | BRD4 | 1 |
83,731,748 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | COC1(CN)CCC1 | COC1(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(OC(F)F)cc3)n2)CCC1 | sEH | 1 |
83,131,355 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Cl.NCCN1CCCS1(=O)=O | Cc1c(F)cccc1Nc1nc(NCCN2CCCS2(=O)=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
271,669,222 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Nc1nc(Br)cn2ccnc12 | Cc1ccc(Nc2nc(Nc3nc(Br)cn4ccnc34)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)c(CO)c1 | HSA | 1 |
187,865,632 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCCN1CCNC(=O)C1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCCCN3CCNC(=O)C3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)n1 | HSA | 1 |
31,518,133 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cn[nH]c1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2cn[nH]c2)nc(Nc2cnc(OC)cc2C(=O)N[Dy])n1)OC | HSA | 1 |
82,734,344 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | sEH | 1 |
83,874,764 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncncc3Br)n2)C(C)O1 | sEH | 1 |
178,239,362 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)c1 | sEH | 1 |
187,415,882 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1cccc(N)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CC(=O)c1cccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)c1 | sEH | 1 |
187,400,190 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | COCc1ccccc1CN | C=C(Cl)CNc1nc(NCc2ccccc2COC)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
19,395,351 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(C)(C)c1cc(N)n[nH]1 | CC(OC(C)(C)C)C(Nc1nc(Nc2cc(C(C)(C)C)[nH]n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
29,202,471 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cnc(Cl)cc1Cl | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2cnc(Cl)cc2Cl)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
18,884,736 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(Nc3ccc(O)c(C)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1Cl | BRD4 | 1 |
81,974,315 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC(F)(F)CN.Cl | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)(F)F)n2)cc1OC | sEH | 1 |
81,943,673 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Cc1cnc(Cl)nc1N | COc1c(F)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(Cl)ncc2C)n1 | sEH | 1 |
187,658,181 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | COc1ccc(Nc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3ccc(C(=O)N[Dy])cc3)n2)cc1OC | BRD4 | 1 |
38,164,645 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Nc1cn[nH]c1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2cn[nH]c2)nc(Nc2ccc3c(cnn3C(=O)OC(C)(C)C)c2)n1 | HSA | 1 |
46,961,446 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | HSA | 1 |
81,895,889 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | NCc1cn2cccc(F)c2n1 | COC(=O)c1ccc(Nc2nc(NCc3cn4cccc(F)c4n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1OC | sEH | 1 |
82,319,516 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCCNC(=O)c2ccccc2F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
3,457,329 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | C#CC[C@H](CC(=O)N[Dy])Nc1nc(Nc2ccc(C(=O)OC)c(OC)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
90,940,763 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nccn3-c3ccccc3)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,179,158 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCC(O)c1ccncc1 | O=C(N[Dy])C1CCC(CNc2nc(NCC=Cc3cccnc3)nc(NCC(O)c3ccncc3)n2)CC1 | sEH | 1 |
18,392,007 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)COC2=O | Nc1ccc2c(c1)COC2=O | CC(C)CC(Nc1nc(Nc2ccc3c(c2)COC3=O)nc(Nc2ccc3c(c2)COC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
154,543,687 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1cccc(I)c1Nc1nc(Nc2ccc(N3CCOCC3)cn2)nc(Nc2ncnc3[nH]ncc23)n1 | HSA | 1 |
51,629,128 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1cnc(Cl)nc1N | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(C)c(Nc2nc(NCc3cncc(F)c3)nc(Nc3nc(Cl)ncc3C)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
83,552,567 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
163,915,607 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])c1ccc(Br)c(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(NCc3ccc(O)c4ncccc34)n2)c1 | sEH | 1 |
29,686,009 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | COc1ccc(Nc2nc(Nc3cc(N)c(C(=O)N[Dy])cc3OC)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)cn1 | HSA | 1 |
257,954,352 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1ccncc1Cl | O=C(C[C@@H](Nc1nc(Nc2ccncc2Cl)nc(Nc2c3c(cc4c2CCC4)CCC3)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
243,884,776 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Nc1n[nH]c2ncccc12 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(Nc2n[nH]c3ncccc23)n1)N[Dy] | HSA | 1 |
82,667,744 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cc1cc([N+](=O)[O-])c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)COC4=O)n2)cc1Cl | sEH | 1 |
257,580,575 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(C[C@@H](Nc1nc(NCc2nc3c(s2)CCC3)nc(NCC2CCN(CC(F)F)CC2)n1)c1ccc(Cl)cc1)N[Dy] | sEH | 1 |
82,272,440 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CC4CC3C3CC43)n2)n1 | sEH | 1 |
83,001,572 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Cl.NCCS(=O)(=O)C1CCOCC1 | COC(C)(CNc1nc(NCCS(=O)(=O)C2CCOCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)C1CC1 | sEH | 1 |
78,951,760 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])C1(Nc2nc(NCc3cncc(F)c3)nc(NCC3CCCN3c3cccnn3)n2)CCCCC1 | HSA | 1 |
218,148,681 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | NCc1ccc2[nH]ccc2c1 | COc1cc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)ccn1 | BRD4 | 1 |
18,883,125 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1F | CC1CC(CN)C(C)O1 | Cc1cc(Nc2nc(NCC3CC(C)OC3C)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccc1F | BRD4 | 1 |
82,471,772 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(NCCC4CSC4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)cc2F)CC1 | sEH | 1 |
275,276,639 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NCC1(CO)CC2C=CC1C2 | CN1CCN(c2ccc(N)cc2F)CC1 | CN1CCN(c2ccc(Nc3nc(NCC4(CO)CC5C=CC4C5)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)cc2F)CC1 | sEH | 1 |
83,729,753 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | CSC1(CN)CCOCC1.Cl | CSC1(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)CCOCC1 | sEH | 1 |
82,178,600 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC=Cc3cccnc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)sc1Br | sEH | 1 |
195,129,356 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Nc1nncs1 | CCOC(=O)c1cncnc1Nc1nc(Nc2ccc(C(=O)N[Dy])nc2)nc(Nc2nncs2)n1 | sEH | 1 |
34,536,773 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCC1CSC1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCC3CSC3)nc(Nc3cc(OC)ccc3C(=O)N[Dy])n2)n[nH]1 | sEH | 1 |
82,567,388 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1nc(Cl)c2[nH]cnc2n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3cc(Cl)cnc3Cl)n2)CC1 | sEH | 1 |
123,008,828 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1ncc([N+](=O)[O-])s1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(Nc2ncc([N+](=O)[O-])s2)nc(Nc2cccc3cnccc23)n1 | sEH | 1 |
104,064,718 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCC#Cc2cccnc2)nc(NCC2CCCC2)n1 | HSA | 1 |
81,975,815 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1ccc([N+](=O)[O-])c(F)c1 | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])c(F)c3)n2)cc1OC | sEH | 1 |
41,186,310 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCc1ncc(Br)s1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCCc2ncc(Br)s2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
252,234,245 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCC2CCC3(CCC3)CO2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1)N[Dy] | sEH | 1 |
238,522,028 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1cnc(Cl)c(Cl)c1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(CC1(CNc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3cnc(Cl)c(Cl)c3)n2)CCCCC1)N[Dy] | sEH | 1 |
19,197,417 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1cc(O)ccn1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | CC(OC(C)(C)C)C(Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2cc(O)ccn2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,544,408 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(NCCCNc1nc(NCc2cnn(Cc3ccccc3)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)c1ccc(F)cc1 | sEH | 1 |
71,506,465 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Cn1ccc2cc(N)ccc21 | Nc1nc2ccc(Cl)cc2s1 | Cn1ccc2cc(Nc3nc(Nc4nc5ccc(Cl)cc5s4)nc(N[C@@H](CCC(=O)OC4CCCCC4)C(=O)N[Dy])n3)ccc21 | HSA | 1 |
190,446,933 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3Cl)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)s1 | BRD4 | 1 |
116,412,879 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)(F)F)c(Cl)c1 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)nc(Nc2ncnc(=O)[nH]2)n1 | BRD4 | 1 |
184,879,237 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3cn4nc(Cl)ccc4n3)n2)cc1Cl | HSA | 1 |
82,647,488 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | sEH | 1 |
34,427,650 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(NCc3cnc4n3CCOC4)n2)c1 | HSA | 1 |
163,231,477 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)n[nH]1 | HSA | 1 |
243,114,798 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | NCc1nc2ccccc2s1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCc4nc5ccccc5s4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)cc2)ccn1 | BRD4 | 1 |
237,396,013 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1cccc(CN2CCCCC2)c1 | Cl.NCc1nnc2ncccn12 | O=C(CC(Nc1nc(NCc2nnc3ncccn23)nc(Nc2cccc(CN3CCCCC3)c2)n1)c1ccc(Br)cc1)N[Dy] | HSA | 1 |
21,525,255 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(N)ccc1F | CCCCC(Nc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2ccc(F)c(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
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