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 |
|---|---|---|---|---|---|---|
94,864,076 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCCS(=O)(=O)N3CC(C)OC(C)C3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)sc1C | sEH | 1 |
290,333,202 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 1 |
227,024,604 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1cccc(OCc2ccccc2)c1 | Cc1ccnc(Cl)c1Nc1nc(Nc2cccc(OCc3ccccc3)c2)nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)n1 | BRD4 | 1 |
201,849,617 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COc1cncc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)n1 | sEH | 1 |
83,784,125 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)cc1 | sEH | 1 |
218,429,112 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(NCc3nnn(C)c3C(F)F)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1 | BRD4 | 1 |
82,243,289 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | N#CC1(NC(=O)CNc2nc(NCc3nc4ccccc4c(=O)[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
262,825,747 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)cc1OC | HSA | 1 |
263,464,437 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ccc(F)c(Cl)c2)n1)N[Dy] | BRD4 | 1 |
18,714,145 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cncc(N)c1 | Nc1cn2nc(Cl)ccc2n1 | COC(=O)c1cncc(Nc2nc(Nc3cn4nc(Cl)ccc4n3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)c1 | HSA | 1 |
74,941,251 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cl.Cl.NCc1cc(Br)cc2cccnc12 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cc(Br)cc3cccnc23)nc(Nc2cc(Cl)ccc2F)n1 | BRD4 | 1 |
82,519,121 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NCc4cccc(C(F)(F)F)n4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)on2)c1 | sEH | 1 |
18,842,627 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSSCCN.Cl | NCc1nc2ccccc2s1 | CSSCCNc1nc(NCc2nc3ccccc3s2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | sEH | 1 |
164,676,297 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(C(=O)NC)c(F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)cc1 | BRD4 | 1 |
265,684,368 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
95,682,415 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ccc(Cn2ccnc2)cc1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
74,178,060 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | NCc1ccc2[nH]ccc2c1 | CCC(CC)(CNc1nc(NCc2ccc3[nH]ccc3c2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)OC | BRD4 | 1 |
190,585,444 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cn[nH]c3)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)sc1Br | HSA | 1 |
116,654,202 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | Cl.Cn1cc(N)ccc1=O | CCC#CCNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,085,312 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | CSSCCN.Cl | CSSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C)c(Cl)nn2)n1 | sEH | 1 |
83,523,728 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(NCC(O)COc3ccccc3Br)n2)CC1 | sEH | 1 |
254,719,509 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2cc(N3CCCC3)ccn2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 1 |
19,183,804 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cscc1C(F)(F)F | Nc1nc(Cl)c2[nH]cnc2n1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1)C(=O)N[Dy] | HSA | 1 |
200,973,554 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCc3cncc(F)c3)nc(NCc3nc4ccccc4c(=O)[nH]3)n2)c1F | sEH | 1 |
54,654,463 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | N#Cc1ccc(N)cc1 | COC(=O)c1cc(Nc2nc(Nc3ccc(C#N)cc3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)ccc1F | HSA | 1 |
247,629,407 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | Cn1ccc(N)n1 | CSSCCNc1nc(Nc2ccn(C)n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | sEH | 1 |
19,494,106 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2ncoc2c1 | Cn1cncc1C(CN)N1CCCC1 | CC(OC(C)(C)C)C(Nc1nc(NCC(c2cncn2C)N2CCCC2)nc(Nc2ccc3ncoc3c2)n1)C(=O)N[Dy] | HSA | 1 |
131,456,150 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cl.Cl.NCc1cncc(F)c1 | O=C1CSC(Nc2nc(NCc3cncc(F)c3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)=N1 | sEH | 1 |
247,803,712 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2ccc3scnc3c2)nc(NCc2ccc(O)c3ncccc23)n1)N[Dy] | HSA | 1 |
81,747,302 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1)C(=O)N1CCCC1 | sEH | 1 |
184,879,330 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3nccc(=O)[nH]3)n2)cc1Cl | HSA | 1 |
69,702,197 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ncc([N+](=O)[O-])s1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3ncc([N+](=O)[O-])s3)n2)cc1 | sEH | 1 |
272,634,318 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1ccc(C(=O)N2CCCC2)cc1 | COc1ccc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)cc1OC | BRD4 | 1 |
83,432,168 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | Nc1n[nH]c2cc(Cl)ccc12 | 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(Nc3n[nH]c4cc(Cl)ccc34)n2)CC1 | sEH | 1 |
17,588,085 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CC(CCN)CC1=O | CC(C)CC(Nc1nc(NCCC2CC(=O)N(C)C2)nc(Nc2cccc(CN3CCN(C)CC3)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
27,744,365 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCc1cncc(F)c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)c1 | sEH | 1 |
17,725,322 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)c1 | NCc1ccsc1 | COc1cncc(Nc2nc(NCc3ccsc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,078,325 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Cl.NCc1cc(Br)no1 | Cc1cc(Nc2nc(NCc3cc(Br)no3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n(-c2ccccc2)n1 | sEH | 1 |
82,437,374 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(C4CC4)CCCO3)n2)n[nH]1 | sEH | 1 |
156,288,608 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)n1 | sEH | 1 |
240,152,686 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(CNc1nc(NCC=Cc2cccnc2)nc(NCC(O)c2ccc(Cl)s2)n1)N[Dy] | HSA | 1 |
245,544,361 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1ccncc1Nc1nc(NCc2nccn2-c2ccccc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 1 |
114,175,356 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCC1CCOC1 | O=C(N[Dy])[C@@H](Nc1nc(NCCC2CCOC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C1CCCCC1 | BRD4 | 1 |
123,635,925 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
43,600,428 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)c1ccc(N)c(F)c1 | Nc1ccc2c(c1)CNC2=O | CC(=O)c1ccc(Nc2nc(Nc3ccc4c(c3)CNC4=O)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)c(F)c1 | BRD4 | 1 |
82,434,548 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | NCCN1CCCOCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3CCCOCC3)nc(NCC(O)COc3cccc(Cl)c3Cl)n2)CC1 | sEH | 1 |
82,527,440 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
82,137,509 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | CCOC(=O)c1cccnc1N | CCOC(=O)c1cccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(C)cs2)n1 | sEH | 1 |
83,423,537 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCCc3ccno3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)c1 | sEH | 1 |
18,195,884 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Cl.NCC1(F)CCCCC1 | CC(C)CC(Nc1nc(NCCC2CSC2)nc(NCC2(F)CCCCC2)n1)C(=O)N[Dy] | sEH | 1 |
179,878,244 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ncnc2[nH]cnc12 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2ncnc3[nH]cnc23)n1 | sEH | 1 |
206,181,750 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Cl.NCCS(=O)(=O)Nc1ccccc1 | COc1ccc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)cc1[N+](=O)[O-] | BRD4 | 1 |
66,705,199 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cc(F)c(Cl)cc1N | Cc1cc2cc(CN)ccc2[nH]1 | COc1cc(F)c(Cl)cc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | HSA | 1 |
35,983,702 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cc1sc(CN)nc1C(C)C | COc1ccc(Nc2nc(NCc3nc(C(C)C)c(C)s3)nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)n2)c(C(=O)N[Dy])c1 | HSA | 1 |
251,739,181 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | NCc1cnc(N2CCOCC2)c(F)c1 | CC1(C)OB(c2ccc(Nc3nc(NCc4cnc(N5CCOCC5)c(F)c4)nc(N[C@@H](CC(=O)N[Dy])Cc4cccc(F)c4)n3)cc2)OC1(C)C | HSA | 1 |
78,952,805 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NCc3cncc(F)c3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)n1 | sEH | 1 |
213,326,626 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cccc(F)c3C(=O)N[Dy])n2)c1 | HSA | 1 |
124,365,461 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COC(=O)c1cc(F)c(F)cc1Nc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 1 |
82,849,406 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | NCc1cn2cc(Cl)ccc2n1 | CC(CNc1nc(NCc2cn3cc(Cl)ccc3n2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)OC(C)(C)C | sEH | 1 |
158,502,747 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | NCc1cccc(C(=O)N2CCCC2)c1 | Cn1cc(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
202,063,733 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccncn1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccncn2)n1 | sEH | 1 |
81,816,131 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(SC)ncc3C(=O)OCC)n2)n1 | sEH | 1 |
72,569,175 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2csc(=O)[nH]2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 1 |
72,322,733 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cnccc3C)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)[nH]1 | sEH | 1 |
55,351,845 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc2cnccc2c1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
83,735,414 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)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(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
260,401,500 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CC(=O)SCCN.Cl | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])c3cccs3)n2)c1 | BRD4 | 1 |
197,077,180 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2ccc3cnccc3c2)n1 | HSA | 1 |
143,108,098 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Nc1nc2cc(Br)ccn2n1 | Cc1ccc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)c(CO)c1 | HSA | 1 |
51,054,727 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2ccc([N+](=O)[O-])c(Br)c2)nc(Nc2ccc(C(=O)N[Dy])cc2C)n1 | HSA | 1 |
17,727,858 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1nc(Br)ccc1N | NCc1cnc(-c2ccccc2)s1 | COc1nc(Br)ccc1Nc1nc(NCc2cnc(-c3ccccc3)s2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
274,730,199 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COC(=O)c1ccc(N)cc1O | Cc1nnc(N)o1 | COC(=O)c1ccc(Nc2nc(Nc3nnc(C)o3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)cc1O | BRD4 | 1 |
189,684,881 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | N#Cc1c(N)sc2c1CCCC2 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2Cl)nc(Nc2sc3c(c2C#N)CCCC3)n1 | sEH | 1 |
113,976,170 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@@H](Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cc(O)ccn2)n1)C1CCCCC1 | sEH | 1 |
44,520,005 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])c(F)c1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1)C(=O)N[Dy] | sEH | 1 |
13,560,157 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1 | HSA | 1 |
131,852,918 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1Br | sEH | 1 |
206,563,858 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cc1ccncc1N | Cc1ccncc1Nc1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | HSA | 1 |
47,114,316 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1nccc(=O)[nH]1 | COc1ccc(Nc2nc(Nc3nccc(=O)[nH]3)nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)n2)cc1OC | BRD4 | 1 |
82,134,923 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Nc1ccncc1[N+](=O)[O-] | Cc1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccncc3[N+](=O)[O-])n2)cn1 | sEH | 1 |
114,895,795 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cncc(F)c2)nc(NCc2nnc3ncccn23)n1)c1ccsc1 | HSA | 1 |
272,235,854 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc4c(c3)CNCC4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cc1 | sEH | 1 |
74,180,806 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | N#Cc1cnc2c(C#N)cnn2c1N | CCC1COCCN1CCNc1nc(Nc2c(C#N)cnc3c(C#N)cnn23)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
52,082,994 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ncc(F)cc1[N+](=O)[O-] | Cc1cc(C)c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
282,664,971 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(NCc4cc(Br)cc5cccnc45)nc(N4CSC[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
82,712,831 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | Cl.NCCNC(N)=O | NC(=O)NCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccnc(-c3ccccc3)c2)n1 | sEH | 1 |
82,288,241 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3Cc4ccccc4C3)nc(Nc3cccc(OCc4ccccc4)c3)n2)CC1 | sEH | 1 |
74,983,809 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc(Cl)cn3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
159,334,748 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | N#Cc1nc[nH]c1N | COc1ccc(O)c(Nc2nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)nc(Nc3[nH]cnc3C#N)n2)c1 | sEH | 1 |
55,553,684 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccs1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3nccs3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)sc1Br | sEH | 1 |
83,510,387 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Nc1nc2ccccc2[nH]1 | N#Cc1cccnc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3ccccc3[nH]2)n1 | sEH | 1 |
82,144,574 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Nc1ccc2cn[nH]c2c1 | Cc1nc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4cn[nH]c4c3)n2)ccc1[N+](=O)[O-] | sEH | 1 |
108,949,464 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | Cl.Cn1cc(N)ccc1=O | C=C(C)COCCNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | BRD4 | 1 |
100,411,494 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | COc1cc(CN)sn1.Cl.Cl | COC(=O)c1ccc(Nc2nc(NCc3cc(OC)ns3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
181,204,318 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Nc1cncc(F)c1 | Cc1cc(CNc2nc(Nc3cncc(F)c3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | HSA | 1 |
18,914,282 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(N)cc1Br | Cl.Cl.NCc1cncc(F)c1 | Cc1ccc(Nc2nc(NCc3cncc(F)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1Br | sEH | 1 |
100,632,233 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cl.NCc1noc2ccc(F)cc12 | Cc1cccc(OCCCNc2nc(NCc3noc4ccc(F)cc34)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1C | sEH | 1 |
14,693,460 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | Cl.Cn1cc(N)ccc1=O | NCC1CCC2CC2C1 | Cn1cc(Nc2nc(NCC3CCC4CC4C3)nc(N3CCN(C(=O)OC(C)(C)C)C3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
13,372,866 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ncc(N)cc1C(F)(F)F | Cl.Cl.NCc1nc2c(s1)CCC2 | COc1ncc(Nc2nc(NCc3nc4c(s3)CCC4)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1C(F)(F)F | BRD4 | 1 |
82,170,590 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Nc1cccc(F)n1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(N4CCOCC4)CCOCC3)nc(Nc3cccc(F)n3)n2)CC1 | sEH | 1 |
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