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 |
|---|---|---|---|---|---|---|
82,841,207 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4nc5ccccc5c5c4ncn5CC(C)C)n3)CC(=O)N2C)cnn1C | sEH | 1 |
74,882,148 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cl.NCCNC(=O)c1ccn[nH]1 | O=C(NCCNc1nc(NCc2c(F)cccc2N2CCCC2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1)c1ccn[nH]1 | BRD4 | 1 |
229,253,658 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | NCCS(=O)Cc1ccccc1 | NC(=O)N1CCC(CNc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)C1 | BRD4 | 1 |
82,031,024 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | CC(C)(C#N)c1ccc(N)cc1 | CSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C(C)(C)C#N)cc3)n2)cc1C#N | sEH | 1 |
272,133,044 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cc(Cl)ccc2F)n1)N[Dy] | sEH | 1 |
124,106,565 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1F | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cccnc3F)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
234,637,562 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N3CC(C(=O)N[Dy])C3)n2)n1 | sEH | 1 |
138,472,999 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1cc(N)cc(Cl)c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(C)cc(Cl)c2)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | HSA | 1 |
211,475,546 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc(Cl)c2[nH]cnc2n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc(Cl)c3[nH]cnc3n2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1 | sEH | 1 |
87,444,629 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Nc1nc[nH]n1 | COc1cncc(Nc2nc(Nc3nc[nH]n3)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
82,460,378 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCC(F)(F)CC2)n1 | sEH | 1 |
174,430,946 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1ncnc2[nH]cnc12 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])nc(Nc2ncnc3[nH]cnc23)n1 | sEH | 1 |
254,957,601 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(=O)SCCN.Cl | Nc1cccc(F)n1 | CC(=O)SCCNc1nc(Nc2cccc(F)n2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
273,514,098 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC(CN)S(C)=O | Cl.Cn1cc(N)ccc1=O | CC(CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1)S(C)=O | BRD4 | 1 |
275,998,990 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3ccc(O)c(C)c3)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)sc1Br | HSA | 1 |
72,548,913 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | NCc1cccnc1OC(F)F | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2cc(F)c(Cl)cc2F)nc(NCc2cccnc2OC(F)F)n1 | BRD4 | 1 |
82,471,607 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCC#CCN | CCC#CCNc1nc(NCCC2CSC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
72,320,409 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(Nc3c(C)ccnc3Cl)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
192,246,020 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(NCC3CCCN3c3cccnn3)n2)c(O)c1 | sEH | 1 |
101,826,760 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccsc1Br | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cncc(F)c2)nc(NCc2ccsc2Br)n1 | HSA | 1 |
16,362,825 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | Cc1cc(N)ccc1F | CC(=O)SCCNc1nc(Nc2ccc(F)c(C)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
18,601,948 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1=CCN(CCN)CC1.Cl.Cl | Nc1nc[nH]n1 | CC1=CCN(CCNc2nc(Nc3nc[nH]n3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)CC1 | HSA | 1 |
83,274,608 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C(F)(F)F | sEH | 1 |
272,344,386 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2nccc(Cl)n2)n1)N[Dy] | BRD4 | 1 |
201,343,270 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3cc4cccnc4c4ncccc34)n2)c1F | HSA | 1 |
251,906,048 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | NCC1CCCCC(F)(F)C1 | COc1cc(C#N)c(F)cc1Nc1nc(NCC2CCCCC(F)(F)C2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | sEH | 1 |
53,196,925 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CN1CC(CCN)CC1=O | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCC2CC(=O)N(C)C2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
212,034,463 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1cc(Cl)nnc1Cl | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2cc(Cl)nnc2Cl)n1 | HSA | 1 |
260,149,381 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1cc(Cl)ccn1 | Nc1cc(C2CC2)[nH]n1 | O=C(C[C@@H](Nc1nc(Nc2cc(Cl)ccn2)nc(Nc2cc(C3CC3)[nH]n2)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | HSA | 1 |
18,259,770 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccs1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3cccs3)nc(NC(CC(C)C)C(=O)N[Dy])n2)sc1C | BRD4 | 1 |
278,641,311 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCc1cccnc1N1CCC(C(N)=O)CC1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)cc1Cl | BRD4 | 1 |
167,679,898 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3cccc4cnccc34)n2)sc1Br | HSA | 1 |
274,281,816 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | NCc1cccnc1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(C[C@H](Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NCc2cccnc2)n1)c1ccc(F)cc1)N[Dy] | BRD4 | 1 |
17,669,436 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(C#N)c(F)cc1N | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cc(F)c(C#N)cc3OC)nc(NC(CC(C)C)C(=O)N[Dy])n2)[nH]1 | BRD4 | 1 |
262,752,241 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | CC(CN)Sc1ccccc1 | COC(=O)c1cncc(Nc2nc(NCC(C)Sc3ccccc3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)c1 | HSA | 1 |
82,772,984 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nccc(Cl)n3)n2)n1 | sEH | 1 |
54,395,225 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ccncc1Cl | N#Cc1c[nH]nc1N | Cc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccncc3Cl)nc(Nc3n[nH]cc3C#N)n2)c1C | sEH | 1 |
62,761,942 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cl.Cl.NCC=Cc1cccnc1 | Cn1cc(C[C@@H](Nc2nc(NCC=Cc3cccnc3)nc(NCc3csc(=O)[nH]3)n2)C(=O)N[Dy])c2ccccc21 | HSA | 1 |
82,838,189 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1nc2cccc(Br)n2n1 | CC(C)(CCC#N)CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3cccc(Br)n3n2)n1 | sEH | 1 |
38,362,173 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCc1ccc(CN2CCCC2=O)cc1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cc(F)c(OC)c(F)c2)n1 | BRD4 | 1 |
188,416,821 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cncnc3)n2)n[nH]1 | BRD4 | 1 |
83,138,291 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | Cc1cc(C#N)cnc1Nc1nc(NCC(O)c2ccc(Cl)s2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
50,960,403 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(C(=O)N[Dy])cc3C)nc(Nc3cc(Br)ccc3CO)n2)cc1 | BRD4 | 1 |
231,082,082 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1cc(-c2ccccc2)[nH]n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(-c3ccccc3)[nH]n2)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | sEH | 1 |
214,658,667 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | NCc1ccc(CN2CCCC2=O)cc1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)c1 | BRD4 | 1 |
81,979,355 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)cn1 | sEH | 1 |
181,868,548 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Nc1cnccn1 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(Nc2cn[nH]c2)nc(Nc2cnccn2)n1 | HSA | 1 |
18,699,180 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1F | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(Nc3ccc(F)c(C(=O)OC)c3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)cc1C | BRD4 | 1 |
82,314,254 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(NCC3(O)C4C5CC6C7C5CC4C7C63)n2)CC1 | sEH | 1 |
18,076,584 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c1C | BRD4 | 1 |
82,433,093 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | NCC1CCC2CC2C1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCC4CC4C3)nc(NC3COC3)n2)CC1 | sEH | 1 |
138,633,151 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | N#Cc1c[nH]nc1N | COc1ccc(O)c(Nc2nc(Nc3n[nH]cc3C#N)nc(Nc3c(C(=O)N[Dy])ccc4ccccc34)n2)c1 | HSA | 1 |
189,903,672 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1ccc2c(c1)CNC2=O | Cc1c(CNc2nc(Nc3ccc4c(c3)CNC4=O)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)oc2ccc(F)cc12 | BRD4 | 1 |
279,423,754 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccc2[nH]ccc12 | Cn1c(=O)cc(N)[nH]c1=O | Cn1c(=O)cc(Nc2nc(NCc3nccc4[nH]ccc34)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)[nH]c1=O | HSA | 1 |
217,659,429 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | NCc1ccsc1 | O=C(N[Dy])c1ncccc1Nc1nc(NCc2ccsc2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | BRD4 | 1 |
82,818,941 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Cl.NCC(F)(F)CC1CC1 | CC(=O)c1ccc(Nc2nc(NCC(F)(F)CC3CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(F)c1 | sEH | 1 |
83,797,217 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccnc3[N+](=O)[O-])n2)C(C)(C)O1 | sEH | 1 |
198,221,605 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1ncnc2[nH]cnc12 | O=C(N[Dy])c1cc(Nc2nc(Nc3cncc(F)c3)nc(Nc3ncnc4[nH]cnc34)n2)ccc1Cl | HSA | 1 |
81,801,098 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1ccc(-c2cnco2)cc1 | CCC(CC)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(-c3cnco3)cc2)n1)OC | sEH | 1 |
83,754,389 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1ccc(F)cc1CO | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3ccc(F)cc3CO)n2)CC1 | sEH | 1 |
20,965,380 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccc(N)cc1OC | Cl.Cl.NCc1ccc2scnc2c1 | CCCCC(Nc1nc(NCc2ccc3scnc3c2)nc(Nc2ccc(OC)c(OC)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
83,581,682 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cl.Cl.NCc1cc2n(n1)CCCO2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3coc4ccccc34)nc(NCc3cc4n(n3)CCCO4)n2)CC1 | sEH | 1 |
250,972,298 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | Cc1ccsc1CN | Cc1ccc(Nc2nc(NCc3sccc3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)nn1 | sEH | 1 |
82,548,020 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CC1 | sEH | 1 |
165,334,668 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3cccnc3)nc(Nc3nc4cc(Br)ccn4n3)n2)c1 | BRD4 | 1 |
17,599,719 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | CNC(=O)c1ccc(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
83,516,864 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(NC3=NC(=O)CS3)n2)C(C)(C)O1 | sEH | 1 |
17,760,595 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1c(Br)cncc1CN.Cl.Cl | Cl.NCC(=O)NCc1ccncc1 | Cc1c(Br)cncc1CNc1nc(NCC(=O)NCc2ccncc2)nc(NC(CC(C)C)C(=O)N[Dy])n1 | HSA | 1 |
82,248,878 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cl.NCCC1CC2(CCC2)CO1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CC4(CCC4)CO3)nc(NCC(=O)N3CCCO3)n2)CC1 | sEH | 1 |
82,492,913 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCCc2ccncc2F)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,648,556 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Nc1nccc(Cl)n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(Nc3nccc(Cl)n3)n2)CC1 | sEH | 1 |
16,852,877 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | NCCC1CSC1 | CC(C)(C)OCC(Nc1nc(NCCC2CSC2)nc(NCc2cnsc2)n1)C(=O)N[Dy] | sEH | 1 |
274,332,873 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC1CCCC2(CCC2)C1O | O=C(C[C@H](Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(F)cc1)N[Dy] | BRD4 | 1 |
82,632,713 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])C1CCC(CNc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)CC1 | sEH | 1 |
83,711,819 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4ccc(F)nc4)n3)on2)c1 | sEH | 1 |
151,706,830 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cl.Cl.NCc1ncc[nH]1 | COc1ccc(O)c(Nc2nc(NCc3ncc[nH]3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)c1 | HSA | 1 |
112,397,403 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COC(=O)c1ccc(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)cc1OC | BRD4 | 1 |
83,654,135 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | N#Cc1ccnc(N)c1 | N#Cc1ccnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(Cl)cnc3Cl)n2)c1 | sEH | 1 |
53,199,022 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nncs1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2nncs2)n1 | HSA | 1 |
27,706,178 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Cl.NCC=Cc1cccnc1 | COc1cncc(N)c1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC=Cc3cccnc3)nc(Nc3cncc(OC)c3)n2)c1 | sEH | 1 |
165,478,885 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3nc4c(s3)CCCCC4)nc(Nc3ccc4cnccc4c3)n2)c1 | HSA | 1 |
202,695,533 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cl.Cl.NCc1cncc(F)c1 | CC(CNc1nc(NCc2cncc(F)c2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1)N1CCC1 | sEH | 1 |
82,424,243 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Cl.NCc1cnoc1C1CC1 | N#Cc1ccnc(Nc2nc(NCc3cnoc3C3CC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
82,410,077 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Nc1nc2c(Br)cccc2s1 | N#Cc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3c(Br)cccc3s2)n1 | sEH | 1 |
82,291,904 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Nc1cccc(N2CCOCC2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCC=C(Cl)Cl)nc(Nc3cccc(N4CCOCC4)c3)n2)CC1 | sEH | 1 |
207,312,454 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Nc1nc2ccccc2s1 | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3nc4ccccc4s3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)c1 | HSA | 1 |
182,934,877 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(C(=O)O)c2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
184,998,219 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1c(F)cc(N)cc1F | COc1c(F)cc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1F | BRD4 | 1 |
17,942,079 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | NCc1cccc(N2CCOCC2)c1 | CC(C)CC(Nc1nc(NCc2cnsc2)nc(NCc2cccc(N3CCOCC3)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
168,684,440 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | CSSCCN.Cl | CSSCCNc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2ccc(F)c(Cl)c2F)n1 | sEH | 1 |
82,488,224 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(NCCNC(=O)c3cccnc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
81,949,514 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCc3cc(OC)ncc3Br)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1Cl | sEH | 1 |
74,525,499 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Cn1cc(C(F)F)c(CN)n1 | Cc1ncccc1Nc1nc(NCc2nn(C)cc2C(F)F)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
81,933,896 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | COc1c(F)cc(N)cc1F | COCc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(F)c(OC)c(F)c3)n2)cc1 | sEH | 1 |
48,020,535 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC1CCCC(CN)O1 | Nc1ccc2c(c1)CNC2=O | Cc1cc(Br)c(Nc2nc(NCC3CCCC(C)O3)nc(Nc3ccc4c(c3)CNC4=O)n2)c(C(=O)N[Dy])c1 | BRD4 | 1 |
270,576,661 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1ccc(Cl)c(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | HSA | 1 |
186,797,638 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)n1 | HSA | 1 |
284,612,904 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Cl.Cn1cc(N)ccc1=O | COc1ccc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1C#N | BRD4 | 1 |
17,107,967 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Nc1nc2nc[nH]c2c(=O)[nH]1 | CC(C)(C)OCC(Nc1nc(NCCC2CSC2)nc(Nc2nc3nc[nH]c3c(=O)[nH]2)n1)C(=O)N[Dy] | sEH | 1 |
82,080,227 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | CC(CN)c1nccs1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)c3nccs3)n2)ncc1Cl | sEH | 1 |
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