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 |
|---|---|---|---|---|---|---|
82,204,256 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCCNC(=O)C3CCC3)nc(NCc3ccc(O)c4ncccc34)n2)CC1 | sEH | 1 |
83,641,130 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Nc1ccc(-c2cnco2)cc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc(-c4cnco4)cc3)nc(Nc3cc(Br)ccc3CO)n2)CC1 | sEH | 1 |
206,478,296 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])c1ccc2cc(Nc3nc(NCCN4C(=O)SC(=Cc5cccs5)C4=O)nc(NCC4CC5CC4C4CC54)n3)ccc2c1 | sEH | 1 |
279,756,987 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
103,943,739 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1nc2nc[nH]c2c(=O)[nH]1 | Cc1nnc(CCCNc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)s1 | BRD4 | 1 |
82,710,587 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cc1cnc(Cl)cc1N | Cc1cnc(Cl)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccnc2[N+](=O)[O-])n1 | sEH | 1 |
168,036,288 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1ccc2c(c1)CNC2=O | COc1ccc(CNc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3ccc4c(c3)CNC4=O)n2)c(C)c1OC | BRD4 | 1 |
82,247,525 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | Nc1cncnc1 | O=C1CCC(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cncnc3)n2)CC1 | sEH | 1 |
82,748,690 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(Cl)ccc2Cl)n1)c1ccsc1 | sEH | 1 |
51,073,185 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1nc(CCN)sc1C | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCCc2nc(C)c(C)s2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
82,296,794 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | Cn1nccc1N | Cn1nccc1Nc1nc(NCCC2CCCC2(F)F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,703,842 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(Nc3cnc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
30,861,057 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1cc(F)ncc1CN | NCc1nc2ccccc2s1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3nc4ccccc4s3)nc(NCc3cnc(F)cc3C)n2)cn1 | BRD4 | 1 |
275,101,759 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC45CC6CC(CC(C6)C4)C5)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)ccc2[nH]1 | HSA | 1 |
126,742,827 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | Cl.Cn1cc(N)ccc1=O | Cc1cc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)cnc1Br | BRD4 | 1 |
209,678,533 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1cccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3nc4cccc(Br)n4n3)n2)c1 | HSA | 1 |
82,823,471 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Nc1ccnc(Cl)c1 | CC(C)(C#N)c1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccnc(Cl)c3)n2)cc1 | sEH | 1 |
244,093,703 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1nc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)ccc1[N+](=O)[O-] | sEH | 1 |
82,831,919 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCc3nnc(C(C)(C)C)s3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 1 |
103,610,470 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CN1CCN(Cc2ccccc2N)CC1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccccc2CN2CCN(C)CC2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
218,773,140 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(CN)CC(N)=O.Cl | COC(CNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)CC(N)=O | BRD4 | 1 |
124,665,434 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCC=Cc3cccnc3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
21,064,239 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1O | NCc1ccsc1Br | CCCCC(Nc1nc(NCc2ccsc2Br)nc(Nc2ccc(O)c(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
47,804,769 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)n1 | BRD4 | 1 |
188,262,286 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(C(=O)N[Dy])cc4)nc(Nc4cc(F)cc(F)c4[N+](=O)[O-])n3)ccc2[nH]1 | HSA | 1 |
152,466,229 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCc2nnc3ncccn23)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1 | HSA | 1 |
32,775,252 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | CCC(CC)(CN)OC | Nc1cc(Cl)c(O)c(Cl)c1 | CCC(CC)(CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2cc(OC)c(OC)cc2C(=O)N[Dy])n1)OC | BRD4 | 1 |
82,313,066 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCc3cccc(N4CCOCC4)c3)n2)CC1 | sEH | 1 |
82,701,857 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4c(s3)CCC4)nc(Nc3cccc4ncccc34)n2)CC1 | sEH | 1 |
119,509,961 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CS(=O)(=O)c1cccc(N)c1 | CS(=O)(=O)c1cccc(Nc2nc(NCCC3CSC3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
83,349,737 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCC4(O)C5C6CC7C8C6CC5C8C74)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc21 | sEH | 1 |
82,774,301 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc2cccnc12 | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccc4cccnc34)n2)c(Cl)n1 | sEH | 1 |
83,599,460 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Nc1ccc(F)c(Cl)c1F | O=c1cc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(Cl)c3F)n2)occ1O | sEH | 1 |
81,937,778 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(N4CCOCC4)CCOCC3)n2)nn1 | sEH | 1 |
83,555,012 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC(=O)NC4CCCC4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc2[nH]1 | sEH | 1 |
121,864,892 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2ccc([N+](=O)[O-])c(Br)c2)n1 | sEH | 1 |
96,399,801 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n1)OC(C)C2 | BRD4 | 1 |
83,525,948 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCC4(CO)CC5C=CC4C5)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)(C1)OC2 | sEH | 1 |
37,947,246 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(F)c(Cl)c1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | COc1ccc([C@H](Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3ccc(F)c(Cl)c3)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
81,800,393 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cl.NCC1CCCOC1 | CCC(CC)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCCOC2)n1)OC | sEH | 1 |
17,474,863 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(C)(CC(C)C)NC(=O)c4cc(Cl)c(Cl)[nH]4)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
292,000,707 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CC(C)(C)c1cc(N)n[nH]1 | CC(=O)SCCNc1nc(Nc2cc(C(C)(C)C)[nH]n2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
177,699,499 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cc[nH]c(=O)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc[nH]c(=O)c2)nc(Nc2cc([N+](=O)[O-])ccc2C(=O)N[Dy])n1 | HSA | 1 |
82,294,055 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCCC4CC5(CCC5)CO4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)on2)c1 | sEH | 1 |
103,967,500 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CS(=O)(=O)c1ccc(N)cc1 | CS(=O)(=O)c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)cc1 | HSA | 1 |
81,737,102 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cl.NCc1ccsc1C(F)(F)F | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCc3ccsc3C(F)(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
267,682,841 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1 | sEH | 1 |
91,073,641 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCc2cnc3n2CCOC3)nc(N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(=O)N[Dy])n1 | HSA | 1 |
156,473,031 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | BRD4 | 1 |
14,116,296 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(Cl)ccc1Cl | Nc1ccc2c(c1)CNC2=O | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2nc(Cl)ccc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
53,173,111 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])nc(Nc3cc4cccnc4c4ncccc34)n2)n1 | HSA | 1 |
109,817,901 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
54,360,421 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccc2nsnc2c1 | Nc1nc2ccccc2o1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc4nsnc4c3)nc(Nc3nc4ccccc4o3)n2)c1C | HSA | 1 |
62,734,114 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1cc(C[C@@H](Nc2nc(NCc3ccc(O)c4ncccc34)nc(NC[C@@H]3CCCO3)n2)C(=O)N[Dy])c2ccccc21 | HSA | 1 |
261,977,107 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCc3cncc(F)c3)nc(N3CCC[C@H]3CC(=O)N[Dy])n2)n[nH]1 | HSA | 1 |
72,066,516 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc(OC)c1 | BRD4 | 1 |
274,958,734 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cc1ccnc(Cl)c1N | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3c(C)ccnc3Cl)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)n[nH]1 | HSA | 1 |
74,966,894 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(-c5cnco5)cc4)nc(NC(Cc4ccccc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
284,655,015 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ncccc1N | COc1nc(C)ccc1CN | COc1nc(C)ccc1CNc1nc(Nc2cccnc2OC)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
83,300,282 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | 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(NCc3cn4cc(Br)ccc4n3)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)CC1 | sEH | 1 |
176,992,430 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ncnc3[nH]ncc23)n1 | sEH | 1 |
191,076,154 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | Nc1nc[nH]n1 | Cc1ccnc(Nc2nc(Nc3nc[nH]n3)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)c1 | HSA | 1 |
218,090,956 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cn1cc(C(F)F)c(CN)n1 | COC(=O)c1cncc(Nc2nc(NCc3nn(C)cc3C(F)F)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1 | HSA | 1 |
282,079,808 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | CN1C(=O)Cc2cc(CN)ccc21.Cl | CN1C(=O)Cc2cc(CNc3nc(Nc4cccc5ocnc45)nc(N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[Dy])n3)ccc21 | sEH | 1 |
294,934,894 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCN1CC2CCC1C2 | Cl.Cl.NCc1cncc(F)c1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCCN2CC3CCC2C3)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | HSA | 1 |
49,160,509 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Cc1cc2cc(CN)ccc2[nH]1 | CCn1cc2cc(Nc3nc(NCc4ccc5[nH]c(C)cc5c4)nc(Nc4c(C)cc(Br)cc4C(=O)N[Dy])n3)ccc2n1 | HSA | 1 |
82,153,712 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | CS(=O)C1(CN)CCC1 | Cc1nnc(CCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(S(C)=O)CCC3)n2)s1 | sEH | 1 |
11,785,659 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1ccc(CC2COC(=O)N2)cc1 | NCc1ccc(CN2CCCC2=O)cc1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3ccc(CC4COC(=O)N4)cc3)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
93,556,872 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@@H](Cc3ccc(Br)cc3)C(=O)N[Dy])n2)nc1C(C)C | BRD4 | 1 |
207,656,023 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCc4cnc5n4CCOC5)nc(Nc4cccc(-c5cccc(C(=O)N[Dy])c5)c4O)n3)ccc2n1 | HSA | 1 |
121,867,574 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(F)c1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1 | sEH | 1 |
200,972,828 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)cc1O | sEH | 1 |
83,246,666 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cc1sc(CCNc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1-c1ccccc1 | sEH | 1 |
195,895,252 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Br.NCc1cccc(Br)n1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cccc(Br)n3)nc(Nc3cc4cccnc4c4ncccc34)n2)cn1 | HSA | 1 |
200,605,252 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCc3cccnc3N(C)C)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)nc1C | HSA | 1 |
82,745,168 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(C3CC3)cs2)n1 | sEH | 1 |
255,341,658 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1ccccc1-c1csc(N)n1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2nc(-c3ccccc3C)cs2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
185,024,480 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1c(Br)cncc1CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1 | sEH | 1 |
206,669,101 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCC2CCN(c3ccncc3)CC2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | HSA | 1 |
50,771,548 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1cccc2cnccc12 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
264,286,565 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cl.NCCS(=O)(=O)C1CCOCC1 | NC(=O)[C@H]1CC[C@H](CNc2nc(NCCS(=O)(=O)C3CCOCC3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)CC1 | sEH | 1 |
82,466,735 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | C=CCSCCN | C=CCSCCNc1nc(NCCC(=O)NC2CCCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,049,474 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(C#N)cc2C)n1 | sEH | 1 |
127,502,943 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NCC(C)(C)C(=O)N2CCCC2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
82,625,582 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | NCc1ccsc1Br | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccsc3Br)nc(Nc3ccc(F)nc3)n2)CC1 | sEH | 1 |
44,384,232 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccc2[nH]ccc2c1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCc2ccc3[nH]ccc3c2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | BRD4 | 1 |
43,141,705 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.NCc1cnc2n1CCOC2 | CN1CC2(CCC1CN)CC2.Cl.Cl | CSc1ncc(Nc2nc(NCc3cnc4n3CCOC4)nc(NCC3CCC4(CC4)CN3C)n2)c(C(=O)N[Dy])n1 | HSA | 1 |
208,205,795 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCC1CCCn2ccnc21 | CCOC(=O)c1ncccc1Nc1nc(NCC2CCCn3ccnc32)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | sEH | 1 |
123,636,102 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1noc2c1COCC2 | Cn1cc(Nc2nc(NCc3noc4c3COCC4)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,662,247 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cc1ccc(S(C)(=O)=O)cc1N | Cc1ccc(S(C)(=O)=O)cc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1 | sEH | 1 |
13,183,197 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1cncnc1N | Cl.Cn1cc(N)ccc1=O | CCOC(=O)c1cncnc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
82,929,731 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Nc1ccc2c(c1)oc1ccccc12 | CCSCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc3c(c2)oc2ccccc23)n1 | sEH | 1 |
188,175,855 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCC[C@@H]3COC[C@H]3O)nc(NCc3cccc(N4CCOCC4)c3)n2)cc1 | BRD4 | 1 |
168,735,432 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1cc[nH]c(=O)c1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3cc[nH]c(=O)c3)n2)c1 | BRD4 | 1 |
191,618,484 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc(Br)cn2ccnc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3nc(Br)cn4ccnc34)n2)c(F)c1 | BRD4 | 1 |
82,706,471 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])C1CCC(CNc2nc(Nc3cnc(Cl)cc3Cl)nc(Nc3ccccc3-c3nnn[nH]3)n2)CC1 | sEH | 1 |
55,240,040 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCC1CS(=O)(=O)c2ccccc21 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCC2CSC2)nc(NCC2CS(=O)(=O)c3ccccc32)n1 | sEH | 1 |
83,376,020 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3Cc4ccccc4C3)nc(Nc3ncnc(Cl)c3Cl)n2)CC1 | sEH | 1 |
31,379,748 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1cc(F)ccc1N | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(F)cc3OC)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cn1 | BRD4 | 1 |
82,127,756 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cc1cnc(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCN(C(N)=O)C3)n2)s1 | sEH | 1 |
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