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 |
|---|---|---|---|---|---|---|
162,691,329 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | NCc1nc2ccccc2s1 | Cc1cc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)ccc1Cl | BRD4 | 1 |
190,574,708 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3cccnc3[N+](=O)[O-])n2)c(Cl)c1 | sEH | 1 |
82,055,417 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | COCOCCCN | COCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(C)cc(C)n2)n1 | sEH | 1 |
82,627,328 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])C1CCC(CNc2nc(NCc3noc4ccc(F)cc34)nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)n2)CC1 | sEH | 1 |
123,662,306 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)OC | sEH | 1 |
81,943,418 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | COc1cccc(N)n1 | COc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(F)c3OC)n2)n1 | sEH | 1 |
19,241,649 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC/C=C/Br | Nc1ccc2ncccc2c1 | CC(OC(C)(C)C)C(Nc1nc(NC/C=C/Br)nc(Nc2ccc3ncccc3c2)n1)C(=O)N[Dy] | BRD4 | 1 |
46,659,260 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)n1 | sEH | 1 |
259,823,448 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.Cn1nnc(CN)c1C(F)F | CC(C)(C#N)c1ccc(N)cc1 | Cn1nnc(CNc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)c1C(F)F | BRD4 | 1 |
292,274,936 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1nc[nH]n1 | COc1cncc(Nc2nc(Nc3nc[nH]n3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)c1 | sEH | 1 |
83,638,160 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(-c4cccc(Br)c4)no3)n2)cc1C(F)(F)F | sEH | 1 |
168,735,312 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCCOc1cccnc1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCCOc3cccnc3)nc(Nc3ccc4c(c3)CNC4=O)n2)c1 | BRD4 | 1 |
20,951,524 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc2c(cc1CN)OCO2 | Cc1cc2cc(CN)ccc2[nH]1 | CCCCC(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCc2cc3c(cc2OC)OCO3)n1)C(=O)N[Dy] | HSA | 1 |
81,823,079 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CCOC(=O)c1ncccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 | sEH | 1 |
17,667,650 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(Br)ccc1N | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3ccc(Br)cc3OC)nc(NC(CC(C)C)C(=O)N[Dy])n2)o1 | sEH | 1 |
13,216,174 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(CC(F)(F)F)C(=O)CN.Cl | Nc1nccc(=O)[nH]1 | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2nccc(=O)[nH]2)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 1 |
82,088,213 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | NCc1cc(C(F)F)on1 | Cc1cc(Nc2nc(NCc3cc(C(F)F)on3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)on1 | sEH | 1 |
92,274,518 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCCC2CSC2)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | sEH | 1 |
82,934,375 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCc3sc(N(C)C)nc3Cl)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)nc1 | sEH | 1 |
5,333,482 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncoc2c1 | Nc1ccc2cnccc2c1 | C#CC[C@H](Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2ccc3ncoc3c2)n1)C(=O)N[Dy] | HSA | 1 |
51,073,179 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | BRD4 | 1 |
83,505,089 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1 | Nc1ccc2nsnc2c1 | N#Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc4nsnc4c3)n2)cc1 | sEH | 1 |
178,285,501 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)sc2c1CCCC2 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | N#Cc1c(Nc2nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)sc2c1CCCC2 | HSA | 1 |
16,607,835 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | CC(C)NC(=O)NCCN.Cl.Cl | COc1ccc(Nc2nc(NCCNC(=O)NC(C)C)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
87,636,853 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
231,082,364 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc(Cl)ncc1Cl | CCOC(=O)c1ncccc1Nc1nc(Nc2ncc(C(=O)N[Dy])s2)nc(Nc2nc(Cl)ncc2Cl)n1 | sEH | 1 |
83,067,479 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | COc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)n2)cn1 | sEH | 1 |
103,889,851 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Nc1ncnc2[nH]cnc12 | Cc1ccc(Nc2nc(Nc3ncnc4[nH]cnc34)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)c(Cl)n1 | HSA | 1 |
57,372,776 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | N#Cc1ncc(N)cc1C(F)(F)F | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1ccc(C[C@H](Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3cnc(C#N)c(C(F)(F)F)c3)n2)C(=O)N[Dy])cc1 | sEH | 1 |
207,994,522 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.N#Cc1ccc(CN)nc1 | N#Cc1ccc(CNc2nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)nc(Nc3cccc4cnccc34)n2)nc1 | HSA | 1 |
31,158,769 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.NCc1cnc2n1CCOC2 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(NCc3cnc4n3CCOC4)n2)cn1 | HSA | 1 |
34,426,960 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1cnc2n1CCOC2 | Cc1cc(N)ccc1Cl | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(Cl)c(C)c3)n2)c1 | HSA | 1 |
83,119,802 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Cl.NCCOC1CCS(=O)(=O)C1 | CSc1ccc(CNc2nc(NCCOC3CCS(=O)(=O)C3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C#N | sEH | 1 |
61,972,179 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3ccc4c(c3)COC4=O)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)sn1 | BRD4 | 1 |
35,357,067 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cl.Cn1cc(N)ccc1=O | COc1ccc(C[C@H](Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3ccc(=O)n(C)c3)n2)C(=O)N[Dy])cc1OC | BRD4 | 1 |
82,885,196 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | NCCc1nccc(C2CC2)n1 | CCC#CCNc1nc(NCCc2nccc(C3CC3)n2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
22,296,112 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cl.Cl.NCc1cncc(F)c1 | Cc1conc1CN | CCOc1cc(Nc2nc(NCc3cncc(F)c3)nc(NCc3nocc3C)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 1 |
81,900,887 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | NCCC(=O)NCc1ccncc1 | COC(=O)c1cnc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
32,102,380 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccnc(-c2ccccc2)c1 | COc1cc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccnc(-c4ccccc4)c3)n2)c(C(=O)N[Dy])c(OC)c1 | HSA | 1 |
203,184,004 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | Nc1nc(Cl)c2[nH]cnc2n1 | O=C1CCC(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)CC1 | HSA | 1 |
69,127,969 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)cc1 | HSA | 1 |
71,775,096 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1ccc2c(c1)CNC2=O | Cl.Cl.NCc1ccc2scnc2c1 | O=C(CC[C@H](Nc1nc(NCc2ccc3scnc3c2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy])OC1CCCCC1 | BRD4 | 1 |
82,448,543 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])C1CCC(CNc2nc(NCC#Cc3cccnc3)nc(NCC3(O)CCCC3)n2)CC1 | sEH | 1 |
48,049,810 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCOC(=O)c1ncccc1N | COC(=O)c1occc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccoc2C(=O)OC)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | HSA | 1 |
81,712,979 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cc1cnc(Cl)nc1N | C#Cc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(Cl)ncc3C)n2)c1 | sEH | 1 |
127,276,177 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1c(Br)cncc1CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | HSA | 1 |
74,310,166 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NC[C@@H](COC)OC)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)n[nH]1 | HSA | 1 |
83,225,126 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4nc(C)cs4)n3)n2n1 | sEH | 1 |
188,254,062 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cl.NCCNC(=O)c1ccccc1F | O=C(N[Dy])c1ccc(Nc2nc(NCCNC(=O)c3ccccc3F)nc(Nc3cc(Cl)ncn3)n2)cc1 | BRD4 | 1 |
162,873,367 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Cl.NCc1nnc2ncccn12 | O=C(CNc1nc(NCc2nnc3ncccn23)nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)n1)NCc1ccncc1 | HSA | 1 |
127,644,399 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
207,465,121 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 1 |
83,002,880 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC(OC)C3CCCOC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
295,239,217 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccs1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(Nc2nccs2)n1)C(=O)N[Dy] | HSA | 1 |
17,926,753 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(NC(CC(C)C)C(=O)N[Dy])n2)n[nH]1 | HSA | 1 |
83,129,312 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc(Br)c3C)n2)cc(OC)c1 | sEH | 1 |
82,160,162 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cc1sc(CCNc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)nc1-c1ccccc1 | sEH | 1 |
287,551,047 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(Nc2cnc(Cl)c(Cl)c2)nc(N2c3ccccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 1 |
107,367,335 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | sEH | 1 |
83,839,076 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nccn3-c3ccccc3)nc(Nc3nc(Cl)ncc3Cl)n2)CC1 | sEH | 1 |
50,623,972 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCc1ncccc1F | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cncc(F)c2)nc(NCc2ncccc2F)n1 | HSA | 1 |
209,406,295 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC[C@H](CN)OC | Nc1nc(Cl)c2[nH]cnc2n1 | COC[C@H](CNc1nc(Nc2cccc(C(=O)N[Dy])c2)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1)OC | HSA | 1 |
82,056,797 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | Nc1ccc(F)c(Cl)c1F | Cc1cc(C)nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)c(Cl)c3F)n2)n1 | sEH | 1 |
190,919,112 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1cc(F)c(F)cc1Br | COc1ccc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3F)nc(Nc3cc(F)c(F)cc3Br)n2)c(C)c1OC | BRD4 | 1 |
263,553,798 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3cccc4ncccc34)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)c1 | BRD4 | 1 |
124,725,663 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
87,644,569 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccc(-n5cncn5)cc4)nc(N[C@@H](C/C=C/c4ccccc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
175,936,740 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2ccc(=O)n(C)c2)nc(Nc2cc(F)ccc2C(=O)N[Dy])n1 | BRD4 | 1 |
128,339,466 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
83,599,088 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | NCC1CSCCN1Cc1ccccc1 | O=c1cc(CNc2nc(NCC3CSCCN3Cc3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)occ1O | sEH | 1 |
272,481,611 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1ccsc1Br | CCOC(=O)c1ncccc1Nc1nc(NCc2ccsc2Br)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 1 |
82,678,799 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(Nc3ccc4nccnc4c3)n2)CC1 | sEH | 1 |
82,188,947 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | Nc1ncc(F)cc1[N+](=O)[O-] | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nccn3C(F)F)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
185,682,493 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)[nH]1 | HSA | 1 |
19,284,443 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | COC(=O)c1scnc1N | COC(=O)c1scnc1Nc1nc(NCCC2CSC2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | sEH | 1 |
82,653,878 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | NCC1CCC2CC2C1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCC4CC4C3)nc(Nc3ccc4[nH]c(=O)[nH]c4c3)n2)CC1 | sEH | 1 |
251,741,224 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | NCCC1CSC1 | CC1(CCCCNc2nc(NCCC3CSC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)OCCO1 | HSA | 1 |
19,513,700 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2cnccc12 | Nc1nc(-c2ccccc2Cl)cs1 | CC(OC(C)(C)C)C(Nc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(Nc2cccc3cnccc23)n1)C(=O)N[Dy] | sEH | 1 |
192,222,904 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1nnn[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCC=Cc3cccnc3)nc(Nc3nnn[nH]3)n2)c(O)c1 | HSA | 1 |
257,992,043 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cc2cccnc2c2ncccc12 | NCCc1ncc(Br)s1 | O=C(C[C@@H](Nc1nc(NCCc2ncc(Br)s2)nc(Nc2cc3cccnc3c3ncccc23)n1)c1ccc(Cl)cc1)N[Dy] | sEH | 1 |
169,859,293 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cc(Cl)ccc3C(=O)N[Dy])nc(Nc3cccc4cnccc34)n2)c1 | HSA | 1 |
82,845,611 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Nc1nc(=O)[nH]cc1Br | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4nc(=O)[nH]cc4Br)n3)[C@H](O)C2)[nH]1 | sEH | 1 |
16,174,198 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | NCc1cccc(N2CCOCC2)c1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCc3cccc(N4CCOCC4)c3)nc(Nc3ccc(N4CCC=C(N5CCOCC5)C4=O)cc3)n2)[C@H](C(=O)N[Dy])C1 | HSA | 1 |
254,354,971 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCC1CSCCN1Cc1ccccc1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCc2cncc(F)c2)nc(NCC2CSCCN2Cc2ccccc2)n1)N[Dy] | HSA | 1 |
192,765,775 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cn[nH]c3)nc(Nc3nc4ccccc4[nH]3)n2)c(O)c1 | HSA | 1 |
17,246,415 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(F)c(Cl)c1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2ccc(F)c(Cl)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
163,344,286 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(Nc2cn[nH]c2)nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)n1)NCc1ccncc1 | HSA | 1 |
19,272,930 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC1CCC(F)(F)CC1 | CNC(=O)COCCN.Cl | CNC(=O)COCCNc1nc(NCC2CCC(F)(F)CC2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
265,711,786 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1Br | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(Nc2nc3c(s2)CN(C(=O)OCc2ccccc2)CC3)nc(Nc2ccc3nccnc3c2Br)n1)N[Dy] | HSA | 1 |
18,109,020 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ccc(O)cc1Cl | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(Nc3ccc(O)cc3Cl)nc(NC(CC(C)C)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
250,775,765 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | NCc1ccsc1Br | COC(=O)c1nccnc1Nc1nc(NCc2ccsc2Br)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 1 |
81,917,831 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCOC1 | NCc1sncc1Br | COC(CNc1nc(NCc2sncc2Br)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)C1CCOC1 | sEH | 1 |
81,841,460 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.NCC1OCCc2ccsc21 | CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2OCCc3ccsc32)n1 | sEH | 1 |
46,244,086 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)ccc1C | HSA | 1 |
82,038,824 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1ccnc(Cl)n1 | Cc1c(Br)cncc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccnc(Cl)n2)n1 | sEH | 1 |
199,243,935 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
49,814,692 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cc1nn(CCN)c(C)c1Cl | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCCn2nc(C)c(Cl)c2C)nc(NC[C@@H]2CCC(=O)N2)n1 | HSA | 1 |
81,744,785 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cl.Cl.NCCc1nccn1C(F)F | CC(C)(C)c1nnc(CNc2nc(NCCc3nccn3C(F)F)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
72,260,303 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | CC(CN)c1c(Cl)cccc1Cl | Cc1cc(F)ccc1Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 1 |
82,196,150 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | NCC1CCC2CC2C1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCC4CC4C3)nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)n2)CC1 | sEH | 1 |
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