Unnamed: 0 int64 1 20.1k | Entry ID stringlengths 4 8 | Experimental Method stringclasses 4
values | Deposition Date stringdate 1990-04-02 00:00:00 2025-12-09 00:00:00 | Release Date stringdate 1991-07-15 00:00:00 2026-03-04 00:00:00 | Ligand stringclasses 339
values | Value float64 0.01 183M ⌀ | Type stringclasses 5
values | Unit stringclasses 2
values | PDB ID stringlengths 4 8 | Total Number of Non-polymer Instances float64 1 168 | Refinement Resolution (Å) stringclasses 466
values | Structure Determination Methodology stringclasses 1
value | DOI stringlengths 12 34 ⌀ | Expression Host stringclasses 33
values | Source Organism stringclasses 52
values | Macromolecule Name stringlengths 3 318 | Entity ID float64 1 16 | Ligand ID stringlengths 2 8 | Ligand Name stringlengths 5 339 | Ligand SMILES stringlengths 4 121 | Protein stringclasses 3
values | Molecular Weight float64 150 978 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
767 | 6VUB | X-RAY DIFFRACTION | 2020-02-14 | 2020-02-26 | null | null | null | null | 6VUB | 1 | 1.5 | experimental | 10.1016/j.ejmech.2020.112120 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | RLG | (4R)-1-methyl-4-phenylpyrrolidin-2-one | CN1CC(CC1=O)c2ccccc2 | BRD4 | 175.231 |
768 | 6VUC | X-RAY DIFFRACTION | 2020-02-14 | 2020-02-26 | null | null | null | null | 6VUC | 1 | 1.55 | experimental | 10.1016/j.ejmech.2020.112120 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | RLS | (4R)-1-methyl-4-{4-[(piperidin-1-yl)sulfonyl]phenyl}pyrrolidin-2-one | CN1CC(CC1=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3 | BRD4 | 322.43 |
769 | 6VUF | X-RAY DIFFRACTION | 2020-02-15 | 2020-02-26 | null | null | null | null | 6VUF | 2 | 1.59 | experimental | 10.1016/j.ejmech.2020.112120 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | RLV | 4-[(3R)-1-methyl-5-oxopyrrolidin-3-yl]-N-propylbenzene-1-sulfonamide | CCCNS(=O)(=O)c1ccc(cc1)C2CC(=O)N(C2)C | BRD4 | 296.392 |
770 | 6VUJ | X-RAY DIFFRACTION | 2020-02-15 | 2020-02-26 | null | null | null | null | 6VUJ | 2 | 1.48 | experimental | 10.1016/j.ejmech.2020.112120 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | RLY | N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide | CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)C3CC(=O)N(C3)C | BRD4 | 446.569 |
772 | 6WVX | X-RAY DIFFRACTION | 2020-05-07 | 2021-09-01 | null | null | null | null | 6WVX | 2 | 1.55 | experimental | 10.1021/acschembio.1c00376 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | UDV | 6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine] | Cc1nnc2n1-c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c6)C | BRD4 | 414.9 |
773 | 6X7B | X-RAY DIFFRACTION | 2020-05-29 | 2020-08-05 | null | null | null | null | 6X7B | 2 | 1.951 | experimental | 10.1038/s41598-020-68964-6 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | ZVP | 7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide | c1cc(cnc1)CNC(=O)c2cc(cc3c2OCCO3)c4csc5c4OC(=CC5=O)N6CCNCC6 | BRD4 | 504.568 |
774 | 6X7C | X-RAY DIFFRACTION | 2020-05-29 | 2020-08-05 | null | null | null | null | 6X7C | 1 | 2.7 | experimental | 10.1038/s41598-020-68964-6 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | KV9 | 7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide | c1cc(cnc1)CNC(=O)c2cc(cc3c2OCCO3)c4csc5c4OC(=CC5=O)N6CCOCC6 | BRD4 | 505.552 |
775 | 6X7D | X-RAY DIFFRACTION | 2020-05-29 | 2020-08-05 | null | null | null | null | 6X7D | 2 | 2.5 | experimental | 10.1038/s41598-020-68964-6 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | UT4 | 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-7-one | c1cc2c(cc1c3csc4c3OC(=CC4=O)N5CCNCC5)OCCO2 | BRD4 | 370.43 |
777 | 6YQZ | X-RAY DIFFRACTION | 2020-04-18 | 2021-03-24 | P8W | 12,589 | IC50 | nM | 6YQZ | 2 | 1.39 | experimental | 10.1021/acs.jmedchem.0c00075 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | P8W | 2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one | CC1=C(C=NN(C1=O)C)NCc2ccccc2c3ccccc3 | BRD4 | 305.381 |
778 | 6Z7G | X-RAY DIFFRACTION | 2020-05-30 | 2020-07-29 | null | null | null | null | 6Z7G | 1 | 1.59 | experimental | 10.1021/acs.jmedchem.0c00605 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | QB5 | N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide | CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3 | BRD4 | 378.432 |
779 | 6Z7L | X-RAY DIFFRACTION | 2020-05-31 | 2020-07-29 | QAN | 32 | IC50 | nM | 6Z7L | 1 | 1.624 | experimental | 10.1021/acs.jmedchem.0c00614 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | QAN | (3~{R},4~{R})-~{N}-cyclohexyl-4-[[5-(furan-2-yl)-3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl]amino]-1-methyl-piperidine-3-carboxamide | CC1=Cc2c(cnc(c2NC1=O)NC3CCN(CC3C(=O)NC4CCCCC4)C)c5ccco5 | BRD4 | 463.582 |
785 | 6Z7M | X-RAY DIFFRACTION | 2020-05-31 | 2020-07-29 | QAZ | 50,119 | IC50 | nM | 6Z7M | 1 | 1.26 | experimental | 10.1021/acs.jmedchem.0c00614 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | QAZ | (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide | CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3C(=O)NC4CCCCC4 | BRD4 | 383.496 |
787 | 6ZB3 | X-RAY DIFFRACTION | 2020-06-06 | 2020-08-05 | QCZ | 79 | IC50 | nM | 6ZB3 | 4 | 1.419 | experimental | 10.1021/acs.jmedchem.0c00796 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | QCZ | ~{N}5-cyclopropyl-~{N}3-methyl-2-oxidanylidene-1-(phenylmethyl)pyridine-3,5-dicarboxamide | CNC(=O)C1=CC(=CN(C1=O)Cc2ccccc2)C(=O)NC3CC3 | BRD4 | 325.368 |
790 | 7A9U | X-RAY DIFFRACTION | 2020-09-02 | 2020-10-21 | null | null | null | null | 7A9U | 4 | 1.444 | experimental | 10.1002/anie.202008361 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | R5W | 3-(3-(but-3-yn-1-yl)-3H-diazirin-3-yl)-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)propanamide | Cc1nnc2n1cccc2NC(=O)CCC3(NN3)CCC#C | BRD4 | 298.35 |
792 | 7DHS | X-RAY DIFFRACTION | 2020-11-17 | 2021-09-15 | null | null | null | null | 7DHS | 2 | 1.76 | experimental | 10.1038/s41401-021-00614-7 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | H8C | 6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R)-1-phenylethyl]benzo[cd]indol-2-one | Cc1c(c(on1)C)c2ccc3c4c2cccc4C(=O)N3C(C)c5ccccc5 | BRD4 | 368.436 |
793 | 7EIL | X-RAY DIFFRACTION | 2021-03-31 | 2022-04-06 | null | null | null | null | 7EIL | 1 | 1.7 | experimental | 10.1016/j.ejmech.2021.113953 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 909 | N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide | Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(CC4)C)c5ccc(cc5)NC(=O)C)C(=O)C | BRD4 | 470.577 |
794 | 7JKW | X-RAY DIFFRACTION | 2020-07-29 | 2021-08-25 | null | null | null | null | 7JKW | 1 | 1.2 | experimental | 10.1021/acs.jmedchem.0c00456 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | VCV | N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide | CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CNC6)C | BRD4 | 583.718 |
795 | 7JKY | X-RAY DIFFRACTION | 2020-07-29 | 2021-08-25 | null | null | null | null | 7JKY | 2 | 1.16 | experimental | 10.1021/acs.jmedchem.0c00456 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | YF6 | N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide | CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CCNCC6)C | BRD4 | 611.772 |
797 | 7MCE | X-RAY DIFFRACTION | 2021-04-02 | 2021-09-29 | null | null | null | null | 7MCE | 1 | 1.76 | experimental | 10.1016/j.bmcl.2021.128376 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | YWY | 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol | Cc1c(n(nn1)C)c2cc3c(cc2F)c4c(n3C(c5ccccc5)C6CCOCC6)cc(cn4)C(C)(C)O | BRD4 | 513.617 |
803 | 7MRA | X-RAY DIFFRACTION | 2021-05-07 | 2022-08-03 | ZMJ | 82 | Kd | nM | 7MRA | 2 | 1.16 | experimental | 10.1021/acs.jmedchem.2c00453 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | ZMJ | N-[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide | CCS(=O)(=O)Nc1cccc(c1)C2=CN(C(=O)c3c2cccc3)C | BRD4 | 342.42 |
806 | 7MRB | X-RAY DIFFRACTION | 2021-05-07 | 2022-08-03 | N49 | 2.3 | Kd | nM | 7MRB | 1 | 1.2 | experimental | 10.1021/acs.jmedchem.2c00453 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | N49 | N-[4-(4-chlorophenoxy)-3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)phenyl]ethanesulfonamide | CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cccc3)C)Oc4ccc(cc4)Cl | BRD4 | 468.962 |
809 | 7O18 | X-RAY DIFFRACTION | 2021-03-28 | 2021-10-13 | UYK | 126 | IC50 | nM | 7O18 | 3 | 1.7 | experimental | 10.1021/acs.jmedchem.1c00855 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | UYK | (R)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole | Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)nc(n4C(C)COC)C5CCOCC5 | BRD4 | 450.539 |
814 | 7OEO | X-RAY DIFFRACTION | 2021-05-03 | 2021-07-21 | null | null | null | null | 7OEO | 1 | 1.51 | experimental | 10.1021/acs.jmedchem.1c00412 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | V9Z | N-(2,2-diphenylethyl)-4-methoxy-3,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]benzamide | Cc1cc(cc(c1OC)C)C(=O)N(CC(c2ccccc2)c3ccccc3)CC(=O)NC | BRD4 | 430.548 |
815 | 7P6V | X-RAY DIFFRACTION | 2021-07-18 | 2021-10-06 | null | null | null | null | 7P6V | 1 | 1.17 | experimental | 10.1002/chem.202102036 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 5Z4 | ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)-2,3,5,6-tetrafluorobenzamido)acetamido)acetate | CCOC(=O)CNC(=O)CN(Cc1ccc2c(c1)n(c(n2)C3=CN(C(=O)C(=C3)C)C)CC4CCOCC4)C(=O)c5c(c(c(c(c5F)F)N=[N+]=N)F)F | BRD4 | 727.696 |
816 | 7P6W | X-RAY DIFFRACTION | 2021-07-18 | 2021-10-06 | null | null | null | null | 7P6W | 1 | 1.31 | experimental | 10.1002/chem.202102036 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 5YY | ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)benzamido)acetamido)acetate | CCOC(=O)CNC(=O)CN(Cc1ccc2c(c1)n(c(n2)C3=CN(C(=O)C(=C3)C)C)CC4CCOCC4)C(=O)c5ccc(cc5)N=[N+]=N | BRD4 | 655.736 |
817 | 7P6Y | X-RAY DIFFRACTION | 2021-07-18 | 2021-10-06 | null | null | null | null | 7P6Y | 2 | 1.881 | experimental | 10.1002/chem.202102036 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 5Z1 | 4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide | CC1=CC(=CN(C1=O)C)c2nc3ccc(cc3n2CC4CCOCC4)N(C)CCOCCOCCN(CC(=O)NCCOCCOCC#C)C(=O)c5ccc(cc5)C(=O)c6ccccc6 | BRD4 | 889.063 |
818 | 7RMD | X-RAY DIFFRACTION | 2021-07-27 | 2022-08-03 | null | null | null | null | 7RMD | 2 | 1.18 | experimental | 10.1016/j.ejmech.2023.115246 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 5Z0 | 2-[(6S,10R)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4nncs4)c5ccc(cc5)Cl)C | BRD4 | 484.01 |
820 | 7RN2 | X-RAY DIFFRACTION | 2021-07-28 | 2022-08-03 | null | null | null | null | 7RN2 | 2 | 1.05 | experimental | 10.1016/j.ejmech.2023.115246 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 5ZQ | 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4ccccn4)c5ccc(cc5)Cl)C | BRD4 | 491.02 |
823 | 8DYR | X-RAY DIFFRACTION | 2022-08-04 | 2023-03-29 | null | null | null | null | 8DYR | 2 | 1.47 | experimental | 10.1039/d2cc04813b | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | U59 | (4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one | CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc(ccc4OCC5CC5)S(=O)(=O)C | BRD4 | 496.564 |
825 | 8.00E+17 | X-RAY DIFFRACTION | 2022-08-09 | 2023-03-29 | null | null | null | null | 8.00E+17 | 2 | 1.47 | experimental | 10.1039/d2cc04813b | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | U7R | (4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one | CN1C=C(c2cc(ccc2C1=O)c3cn(nn3)CCF)c4cc(ccc4OC)S(=O)(=O)C | BRD4 | 456.499 |
827 | 8E3W | X-RAY DIFFRACTION | 2022-08-17 | 2023-03-29 | UHI | 500 | IC50 | nM | 8E3W | 2 | 1.47 | experimental | 10.1039/d2cc04813b | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | UHI | (4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one | CN1C=C(c2ccccc2C1=O)c3cc(ccc3OCC4CC4)S(=O)(=O)C | BRD4 | 383.469 |
828 | 8K14 | X-RAY DIFFRACTION | 2023-07-10 | 2024-03-27 | null | null | null | null | 8K14 | 1 | 1.28 | experimental | 10.1016/j.ejmech.2023.115924 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | VFI | 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole | Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)nc(n4C(C)c5ccccc5)C | BRD4 | 412.493 |
829 | 8PXA | X-RAY DIFFRACTION | 2023-07-22 | 2023-10-18 | null | null | null | null | 8PXA | 1 | 1.3 | experimental | 10.1021/acs.jmedchem.3c00906 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | I0Z | 1,3-dimethyl-5-[1-[[(3~{S})-1-(1-propan-2-ylpiperidin-4-yl)carbonylpiperidin-3-yl]methyl]benzimidazol-2-yl]pyridin-2-one | CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCCN(C4)C(=O)C5CCN(CC5)C(C)C | BRD4 | 489.664 |
831 | 8PXM | X-RAY DIFFRACTION | 2023-07-23 | 2023-10-04 | null | null | null | null | 8PXM | 2 | 2.378 | experimental | 10.1021/acsmedchemlett.3c00242 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | ZTY | (1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one | CC1c2ccc(cc2C=CN(C1=O)C)OCCCCCOc3ccc4c(c3)C=CN(C(=O)C4C)C | BRD4 | 474.601 |
832 | 8WY3 | X-RAY DIFFRACTION | 2023-10-30 | 2024-01-24 | null | null | null | null | 8WY3 | 3 | 2.78 | experimental | 10.1021/acs.jmedchem.3c02104 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | XHE | ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide | Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)NC4CC4)C)C(C)(C)O)C)F | BRD4 | 493.579 |
833 | 8WY7 | X-RAY DIFFRACTION | 2023-10-30 | 2024-01-24 | null | null | null | null | 8WY7 | 3 | 2.83 | experimental | 10.1021/acs.jmedchem.3c02104 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | XHN | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide | Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)NC4CCC(CC4)O)C)C(C)(C)O)C)F | BRD4 | 551.659 |
834 | 8YMF | X-RAY DIFFRACTION | 2024-03-09 | 2025-03-12 | null | null | null | null | 8YMF | 1 | 1.015 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | A1LZB | 7-[2-(cyclopropylmethoxy)phenyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazolo[4,3-c]pyridin-4-one | CN1C=C(c2c(cn(n2)CC3CCN(CC3)S(=O)(=O)C)C1=O)c4ccccc4OCC5CC5 | BRD4 | 470.595 |
835 | 8YMG | X-RAY DIFFRACTION | 2024-03-09 | 2025-03-12 | null | null | null | null | 8YMG | 1 | 1.007 | experimental | 10.1016/j.bmcl.2024.129848 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | A1LZC | 7-[4-chloro-1-(tetrahydropyran-4-ylmethyl)imidazol-2-yl]-5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}furo[3,2-c]pyridin-4-one | CC1CN(CCN1Cc2cc3c(o2)C(=CN(C3=O)C)c4nc(cn4CC5CCOCC5)Cl)S(=O)(=O)C | BRD4 | 538.07 |
836 | 8YMH | X-RAY DIFFRACTION | 2024-03-09 | 2025-03-12 | null | null | null | null | 8YMH | 3 | 1.04 | experimental | 10.1016/j.bmcl.2024.129848 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | A1LZE | 5-methyl-2-{[(2R)-2-methyl-4-methylsulfonyl-piperazin-1-yl]methyl}-7-(1-methylpyrazol-3-yl)furo[3,2-c]pyridin-4-one | CC1CN(CCN1Cc2cc3c(o2)C(=CN(C3=O)C)c4ccn(n4)C)S(=O)(=O)C | BRD4 | 419.507 |
838 | 8YMI | X-RAY DIFFRACTION | 2024-03-09 | 2025-03-12 | null | null | null | null | 8YMI | 5 | 1.01 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | A1LZF | 2-{[(3S)-1-benzylpyrrolidin-3-yl]methyl}-5-methyl-7-(1-methylpyrazol-3-yl)pyrazolo[4,3-c]pyridin-4-one | Cn1ccc(n1)C2=CN(C(=O)c3c2nn(c3)CC4CCN(C4)Cc5ccccc5)C | BRD4 | 402.502 |
841 | 6TQ1 | X-RAY DIFFRACTION | 2019-12-15 | 2020-01-15 | null | null | null | null | 6TQ1 | 9 | 1.9 | experimental | 10.1021/acs.jmedchem.9b01670 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 2, O27.1.1, Really interesting new gene 3 protein | 1 | NUH | 5-(3-methoxyphenyl)-1-methyl-pyridin-2-one | CN1C=C(C=CC1=O)c2cccc(c2)OC | BRD4 | 215.252 |
843 | 7B9X | SOLUTION NMR | 2020-12-14 | 2022-01-12 | null | null | null | null | 7B9X | 1 | null | experimental | 10.1021/acs.jmedchem.1c01703 | Escherichia coli BL21(DE3) | Homo sapiens | Transcription intermediary factor 1-alpha, TIF1-alpha, E3 ubiquitin-protein ligase TRIM24, RING finger protein 82, RING-type E3 ubiquitin transferase TIF1-alpha, Tripartite motif-containing protein 24 | 1 | T52 | N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide | CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCC[NH3+] | BRD4 | 615.729 |
844 | 3MXF | X-RAY DIFFRACTION | 2010-05-07 | 2010-10-06 | null | null | null | null | 3MXF | 6 | 1.6 | experimental | 10.1038/nature09504 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | JQ1 | (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium | Cc1c(sc-2c1C(=NC(c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C | BRD4 | 458.007 |
849 | 3U5J | X-RAY DIFFRACTION | 2011-10-11 | 2011-11-23 | 08H | 2,460 | Kd | nM | 3U5J | 5 | 1.6 | experimental | 10.1016/j.bmc.2011.10.080 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 08H | 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine | Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl | BRD4 | 308.772 |
850 | 3U5K | X-RAY DIFFRACTION | 2011-10-11 | 2011-11-23 | null | null | null | null | 3U5K | 4 | 1.8 | experimental | 10.1016/j.bmc.2011.10.080 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 08J | 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine | Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl | BRD4 | 325.774 |
856 | 4CFL | X-RAY DIFFRACTION | 2013-11-18 | 2014-01-15 | 8DQ | 9,050 | IC50 | nM | 4CFL | 3 | 1.32 | experimental | 10.1021/CB400789E | Escherichia coli | Homo sapiens | BRD4 PROTEIN, BROMODOMAIN CONTAINING PROTEIN 4 | 1 | 8DQ | 8-phenyl-2-piperazin-1-yl-chromen-4-one | c1ccc(cc1)c2cccc3c2OC(=CC3=O)N4CCNCC4 | BRD4 | 306.365 |
899 | 4MR4 | X-RAY DIFFRACTION | 2013-09-17 | 2013-11-27 | 1K0 | 3,850 | IC50 | nM | 4MR4 | 4 | 1.66 | experimental | 10.1073/pnas.1310658110 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 1K0 | 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one | Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC | BRD4 | 370.405 |
938 | 4OGI | X-RAY DIFFRACTION | 2014-01-16 | 2014-02-26 | R78 | 73 | IC50 | nM | 4OGI | 4 | 1.73 | experimental | 10.1038/nchembio.1471 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, BRD4, Protein HUNK1 | 1 | R78 | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide | CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C | BRD4 | 521.666 |
960 | 4UIX | X-RAY DIFFRACTION | 2015-04-03 | 2015-04-22 | null | null | null | null | 4UIX | 8 | 1.58 | experimental | 10.1021/ACS.JMEDCHEM.5B00256 | Escherichia coli | Homo sapiens | BROMODOMAIN-CONTAINING PROTEIN 4, PROTEIN HUNK1, NHUMAN BRD4 | 1 | TVU | N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide | CN1C=C(c2c(cc(s2)C(=O)NC3CCS(=O)(=O)CC3)C1=O)c4ccc(c(c4)OC)OC | BRD4 | 476.576 |
961 | 4WIV | X-RAY DIFFRACTION | 2014-09-26 | 2014-10-29 | 3P2 | 550 | Kd | nM | 4WIV | 5 | 1.56 | experimental | 10.1021/jm501120z | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 3P2 | N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine | Cc1c(c(on1)C)c2ccc(cc2)c3c(n4ccncc4n3)NC(C)(C)C | BRD4 | 361.449 |
964 | 4X2I | X-RAY DIFFRACTION | 2014-11-26 | 2015-11-11 | null | null | null | null | 4X2I | 2 | 1.2 | experimental | 10.1021/ml500411h | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 3X0 | (4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine | Cc1nnc2n1-c3ccccc3N(CC2C)c4ccc(cc4)Cl | BRD4 | 324.815 |
966 | 5ACY | X-RAY DIFFRACTION | 2015-08-18 | 2015-10-07 | 9S3 | 398 | IC50 | nM | 5ACY | 5 | 2.01 | experimental | 10.1084/JEM.20151271 | Escherichia coli | Homo sapiens | BROMODOMAIN-CONTAINING PROTEIN 4, PROTEIN HUNK1, HUMAN BRD4 | 1 | 9S3 | 1-[(2S,4R)-2-methyl-4-(phenylamino)-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydroquinolin-1(2H)-yl]ethanone | CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5 | BRD4 | 453.63 |
971 | 5CRM | X-RAY DIFFRACTION | 2015-07-23 | 2016-01-13 | null | null | null | null | 5CRM | 7 | 1.99 | experimental | 10.1021/acs.jmedchem.5b01511 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | EB5 | N,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | CCNS(=O)(=O)c1ccc2c3c1cccc3C(=O)N2CC | BRD4 | 304.371 |
974 | 5CRZ | X-RAY DIFFRACTION | 2015-07-23 | 2016-01-13 | null | null | null | null | 5CRZ | 5 | 2.12 | experimental | 10.1021/acs.jmedchem.5b01511 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | EB7 | 2-chloro-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-4-fluorobenzenesulfonamide | CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccc(cc4Cl)F | BRD4 | 404.85 |
980 | 5CS8 | X-RAY DIFFRACTION | 2015-07-23 | 2016-01-13 | null | null | null | null | 5CS8 | 9 | 1.62 | experimental | 10.1021/acs.jmedchem.5b01511 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | EB8 | methyl 2-[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfamoyl]benzoate | CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccccc4C(=O)OC | BRD4 | 410.451 |
982 | 5CY9 | X-RAY DIFFRACTION | 2015-07-30 | 2016-01-13 | null | null | null | null | 5CY9 | 5 | 1.55 | experimental | 10.1021/acs.jmedchem.5b01511 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | E0A | N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide | CCCCS(=O)(=O)Nc1ccc2c3c1cccc3C(=O)N2CC | BRD4 | 332.425 |
986 | 5D0C | X-RAY DIFFRACTION | 2015-08-03 | 2016-01-13 | null | null | null | null | 5D0C | 7 | 1.49 | experimental | 10.1021/acs.jmedchem.5b01511 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | E0B | N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4CCN(CC4)C(=O)C | BRD4 | 415.515 |
988 | 5DLX | X-RAY DIFFRACTION | 2015-09-07 | 2016-06-01 | null | null | null | null | 5DLX | 1 | 1.9 | experimental | 10.1021/acschembio.6b00286 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 5D2 | N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide | Cc1nnc2n1nc(cc2)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(c5)Cl | BRD4 | 497.047 |
989 | 5DX4 | X-RAY DIFFRACTION | 2015-09-23 | 2016-01-13 | null | null | null | null | 5DX4 | 3 | 2.3 | experimental | 10.1021/acs.jmedchem.5b01511 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | E0C | 5-bromo-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)-2-methoxybenzenesulfonamide | CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4cc(ccc4OC)Br | BRD4 | 461.337 |
997 | 5F61 | X-RAY DIFFRACTION | 2015-12-04 | 2017-02-08 | 5W0 | 14 | IC50 | nM | 5F61 | 11 | 1.45 | experimental | 10.1158/1535-7163.MCT-16-0568-T | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 5W0 | ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | Cc1cnc(nc1Nc2cccc(c2)NS(=O)(=O)C(C)(C)C)Nc3ccc(c(c3)F)N4CCN(CC4)C | BRD4 | 527.67 |
999 | 5F62 | X-RAY DIFFRACTION | 2015-12-04 | 2017-02-08 | 5W1 | 4.8 | IC50 | nM | 5F62 | 7 | 1.35 | experimental | 10.1158/1535-7163.MCT-16-0568-T | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 5W1 | ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)N4CCN(CC4)C | BRD4 | 562.115 |
1,001 | 5KDH | X-RAY DIFFRACTION | 2016-06-08 | 2017-08-02 | 6RX | 1,000 | IC50 | nM | 5KDH | 4 | 1.5 | experimental | 10.1021/acs.jmedchem.6b01336 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 6RX | (5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione | CCN1C2=C(C(C3=C(N2)COC3=O)c4ccc(cc4)C)C(=O)NC1=O | BRD4 | 339.351 |
1,010 | 5MKZ | X-RAY DIFFRACTION | 2016-12-05 | 2017-12-20 | null | null | null | null | 5MKZ | 4 | 1.62 | experimental | 10.1021/acs.jmedchem.6b01566 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | RNK | 4-chloranyl-2-methyl-5-[(3-methylthiophen-2-yl)methylamino]pyridazin-3-one | Cc1ccsc1CNC2=C(C(=O)N(N=C2)C)Cl | BRD4 | 269.757 |
1,012 | 5OWW | X-RAY DIFFRACTION | 2017-09-04 | 2018-10-10 | null | null | null | null | 5OWW | 4 | 1.5 | experimental | 10.1021/acscentsci.7b00401 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | B0Q | ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide | Cn1c2cc(ccc2nn1)NC(=O)c3nccn3Cc4ccccc4 | BRD4 | 332.367 |
1,013 | 5S9P | X-RAY DIFFRACTION | 2021-04-01 | 2021-09-29 | null | null | null | null | 5S9P | 6 | 2.1 | experimental | 10.1021/acs.jmedchem.1c00625 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | YW4 | 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide | Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)Cc5ccccc5)C(C)(C)O)C(=O)N | BRD4 | 453.542 |
1,015 | 5S9Q | X-RAY DIFFRACTION | 2021-04-01 | 2021-09-29 | null | null | null | null | 5S9Q | 8 | 1.85 | experimental | 10.1021/acs.jmedchem.1c00625 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | YW7 | 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide | Cc1c(c(on1)C)c2cc(c3c4ccc(cc4n(c3c2)C(c5ccccc5)C6CCOCC6)C(C)(C)O)C(=O)N | BRD4 | 537.66 |
1,017 | 5S9R | X-RAY DIFFRACTION | 2021-04-01 | 2021-09-29 | null | null | null | null | 5S9R | 6 | 1.85 | experimental | 10.1021/acs.jmedchem.1c00625 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | YWA | 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | Cc1c(n(nn1)C)c2cc3c(c4ccc(cc4n3C(c5ccccc5)C6CCOCC6)C(C)(C)O)nc2 | BRD4 | 495.627 |
1,020 | 5V67 | X-RAY DIFFRACTION | 2017-03-16 | 2018-03-28 | IBI | 120 | IC50 | nM | 5V67 | 4 | 1.78 | experimental | 10.1021/acs.jmedchem.1c01096 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | IBI | N-{trans-4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-4-{[(7R)-7-ethyl-5-methyl-8-(1-methylethyl)-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxybenzamide | CCC1C(=O)N(c2cnc(nc2N1C(C)C)Nc3ccc(cc3OC)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)C | BRD4 | 618.827 |
1,027 | 5VBO | X-RAY DIFFRACTION | 2017-03-30 | 2018-04-04 | null | null | null | null | 5VBO | 8 | 1.3 | experimental | 10.1021/acs.jmedchem.1c01096 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 4K4 | 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C | BRD4 | 570.698 |
1,034 | 5Y8C | X-RAY DIFFRACTION | 2017-08-21 | 2018-06-13 | null | null | null | null | 5Y8C | 6 | 1.42 | experimental | 10.1021/acs.jmedchem.8b00103 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8P9 | 5-chloranyl-2-methoxy-N-(6-methoxy-3-methyl-1,2-benzoxazol-5-yl)benzenesulfonamide | Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Cl | BRD4 | 382.825 |
1,038 | 5Y8W | X-RAY DIFFRACTION | 2017-08-21 | 2018-06-13 | null | null | null | null | 5Y8W | 9 | 1.76 | experimental | 10.1021/acs.jmedchem.8b00103 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8PU | 5-bromanyl-2-methoxy-N-(3-methyl-6-oxidanyl-1,2-benzoxazol-5-yl)benzenesulfonamide | Cc1c2cc(c(cc2on1)O)NS(=O)(=O)c3cc(ccc3OC)Br | BRD4 | 413.249 |
1,043 | 5Y8Z | X-RAY DIFFRACTION | 2017-08-22 | 2018-06-13 | null | null | null | null | 5Y8Z | 7 | 1.84 | experimental | 10.1021/acs.jmedchem.8b00103 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8Q3 | 5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide | Cc1cc2c(cc1NS(=O)(=O)c3cc(ccc3OC)Br)c(no2)C | BRD4 | 411.277 |
1,048 | 5Y93 | X-RAY DIFFRACTION | 2017-08-22 | 2018-06-13 | null | null | null | null | 5Y93 | 6 | 1.62 | experimental | 10.1021/acs.jmedchem.8b00103 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8Q9 | 2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide | Cc1c2cc(c(cc2on1)OCC(=O)NCCN3CCOCC3)NS(=O)(=O)c4cc(ccc4OC)Br | BRD4 | 583.461 |
1,052 | 5Y94 | X-RAY DIFFRACTION | 2017-08-22 | 2018-06-13 | null | null | null | null | 5Y94 | 5 | 2 | experimental | 10.1021/acs.jmedchem.8b00103 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | 8QC | 5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide | Cc1c2cc(c(cc2on1)NC)NS(=O)(=O)c3cc(ccc3OC)Br | BRD4 | 426.292 |
1,056 | 5YQX | X-RAY DIFFRACTION | 2017-11-08 | 2018-11-28 | null | null | null | null | 5YQX | 3 | 1.82 | experimental | 10.1016/j.ejmech.2018.04.034 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | E0K | (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one | Cc1c(c(on1)C)c2ccc3c(c2)OC(C(=O)N3)CC4CC4 | BRD4 | 298.342 |
1,059 | 5Z1R | X-RAY DIFFRACTION | 2017-12-28 | 2019-01-02 | null | null | null | null | 5Z1R | 6 | 1.62 | experimental | 10.1021/acsmedchemlett.8b00003 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | EFL | 5-bromo-N-(2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide | CC1(C(=O)Nc2ccc(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)C | BRD4 | 441.303 |
1,063 | 5Z1S | X-RAY DIFFRACTION | 2017-12-28 | 2019-01-02 | null | null | null | null | 5Z1S | 7 | 1.42 | experimental | 10.1021/acsmedchemlett.8b00003 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | EFM | 5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)benzene-1-sulfonamide | CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)OC)C | BRD4 | 471.329 |
1,067 | 5Z1T | X-RAY DIFFRACTION | 2017-12-28 | 2019-01-02 | null | null | null | null | 5Z1T | 7 | 1.42 | experimental | 10.1021/acsmedchemlett.8b00003 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | EFN | 5-bromo-N-(6-hydroxy-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-2-methoxybenzene-1-sulfonamide | CC1(C(=O)Nc2cc(c(cc2O1)NS(=O)(=O)c3cc(ccc3OC)Br)O)C | BRD4 | 457.302 |
1,071 | 6CD4 | X-RAY DIFFRACTION | 2018-02-08 | 2018-08-29 | null | null | null | null | 6CD4 | 4 | 1.23 | experimental | 10.1021/acschembio.7b00638 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | EX1 | 2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C | BRD4 | 598.752 |
1,073 | 6CD5 | X-RAY DIFFRACTION | 2018-02-08 | 2019-01-16 | null | null | null | null | 6CD5 | 5 | 1.58 | experimental | 10.1021/acschembio.7b00638 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | R4L | 11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one | CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C7CCCC7 | BRD4 | 624.79 |
1,078 | 6CIS | X-RAY DIFFRACTION | 2018-02-25 | 2018-08-29 | null | null | null | null | 6CIS | 5 | 1.51 | experimental | 10.1021/acschembio.7b00638 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | X26 | 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | CC(C)Oc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C | BRD4 | 652.844 |
1,079 | 6CIY | X-RAY DIFFRACTION | 2018-02-25 | 2018-08-29 | null | null | null | null | 6CIY | 4 | 1.68 | experimental | 10.1021/acschembio.7b00638 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | F3J | 11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C7CCC7 | BRD4 | 610.763 |
1,082 | 6CJ1 | X-RAY DIFFRACTION | 2018-02-25 | 2018-08-29 | null | null | null | null | 6CJ1 | 7 | 1.53 | experimental | 10.1021/acschembio.7b00638 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | F2S | 11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | CCC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C | BRD4 | 612.779 |
1,083 | 6CJ1 | X-RAY DIFFRACTION | 2018-02-25 | 2018-08-29 | null | null | null | null | 6CJ1 | 7 | 1.53 | experimental | 10.1021/acschembio.7b00638 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | FND | 11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one | CCC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C | BRD4 | 612.779 |
1,086 | 6CZU | X-RAY DIFFRACTION | 2018-04-09 | 2018-09-26 | null | null | null | null | 6CZU | 9 | 1.47 | experimental | 10.1021/acs.jmedchem.8b00666 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | FP7 | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one | Cc1c(c(on1)C)C2=CN(C(=O)C=C2)Cc3ccc(cc3)C(C)O | BRD4 | 324.38 |
1,089 | 6MAU | X-RAY DIFFRACTION | 2018-08-28 | 2019-04-03 | JBS | 14 | IC50 | nM | 6MAU | 2 | 2.11 | experimental | 10.1016/j.bmcl.2019.03.014 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | JBS | 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol | Cc1c(c(on1)C)c2ccc3c(c2)c(nc(n3)c4cnn(c4)CC(C)(C)O)N5CCOCC5c6ccccc6 | BRD4 | 524.625 |
1,104 | 6P05 | X-RAY DIFFRACTION | 2019-05-16 | 2020-05-20 | null | null | null | null | 6P05 | 3 | 1.54 | experimental | 10.1021/acs.jmedchem.0c00456 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | YF2 | N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide | CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)c5cn(c6c5C=CNC6=O)C | BRD4 | 552.66 |
1,114 | 6TPX | X-RAY DIFFRACTION | 2019-12-15 | 2020-01-15 | NUW | 251 | IC50 | nM | 6TPX | 4 | 1.48 | experimental | 10.1021/acs.jmedchem.9b01670 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | NUW | 2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide | Cc1cc(cc(c1O)C)c2nc3cc(ccc3n2CC4CCN(CC4)C(=O)C)C(=O)NC | BRD4 | 434.54 |
1,117 | 6TPY | X-RAY DIFFRACTION | 2019-12-15 | 2020-01-15 | NUB | 79 | IC50 | nM | 6TPY | 4 | 1.8 | experimental | 10.1021/acs.jmedchem.9b01670 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | NUB | 1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one | CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCOCC4 | BRD4 | 337.423 |
1,128 | 6WGX | X-RAY DIFFRACTION | 2020-04-06 | 2020-10-07 | U0D | 150 | IC50 | nM | 6WGX | 7 | 1.53 | experimental | 10.1002/anie.202008625 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | U0D | 4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine | Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCN(CC4)CCN(C)C)c5ccc(cc5)C(F)(F)F)C | BRD4 | 563.672 |
1,136 | 7JKZ | X-RAY DIFFRACTION | 2020-07-29 | 2021-08-25 | null | null | null | null | 7JKZ | 3 | 2.49 | experimental | 10.1021/acs.jmedchem.0c00456 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | YF6 | N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide | CCS(=O)(=O)Nc1cc(cc2c1ccn2C(C)(c3ccccn3)c4ccccn4)C5=CN(C(=O)C(=C5)NC6CCNCC6)C | BRD4 | 611.772 |
1,139 | 7LA9 | X-RAY DIFFRACTION | 2021-01-06 | 2022-01-12 | null | null | null | null | 7LA9 | 27 | 2.2 | experimental | 10.1021/acs.jmedchem.2c00453 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | XR7 | N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide) | CCS(=O)(=O)Nc1ccc(c(c1)C2=CN(C(=O)c3c2cccc3)C)OCCOCCOCCOCCOc4ccc(cc4C5=CN(C(=O)c6c5cccc6)C)NS(=O)(=O)CC | BRD4 | 875.035 |
1,144 | 7MCF | X-RAY DIFFRACTION | 2021-04-02 | 2021-05-26 | null | null | null | null | 7MCF | 2 | 2.19 | experimental | 10.1016/j.bmcl.2021.128108 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | YX4 | 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | Cc1c(n(nn1)C)c2cc3c(c4ccc(c(c4n3C(c5c(cccn5)F)C6CCOCC6)F)C(C)(C)O)nc2 | BRD4 | 532.595 |
1,153 | 7MLS | X-RAY DIFFRACTION | 2021-04-28 | 2021-07-28 | ZHM | 3,110 | IC50 | nM | 7MLS | 5 | 1.26 | experimental | 10.1021/acs.jmedchem.1c00933 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | ZHM | 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine | Cc1c(n(nn1)C2CCNCC2)c3cccc(n3)Oc4cc(ccc4Br)Br | BRD4 | 493.203 |
1,166 | 7UZN | X-RAY DIFFRACTION | 2022-05-09 | 2022-08-17 | null | null | null | null | 7UZN | 4 | 1.685 | experimental | 10.1021/acsmedchemlett.2c00219 | Escherichia coli BL21(DE3) | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | PQF | 2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | Cc1c(n(nn1)C)c2cc3c(c4cc(c(cc4n3C(c5ccccc5)C6CCOCC6)C(C)(C)O)F)nc2 | BRD4 | 513.617 |
1,169 | 7WJS | X-RAY DIFFRACTION | 2022-01-07 | 2022-08-10 | null | null | null | null | 7WJS | 12 | 2.73 | experimental | 10.1021/acs.jmedchem.2c00100 | Escherichia coli BL21 | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | JFL | 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one | Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5cnc([nH]5)C6CCC6)C)C(C)(C)O)C)F | BRD4 | 541.623 |
1,171 | 7WKY | X-RAY DIFFRACTION | 2022-01-12 | 2022-08-10 | null | null | null | null | 7WKY | 9 | 2.83 | experimental | 10.1021/acs.jmedchem.2c00100 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | JFR | 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one | Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5cnc([nH]5)C6CCCC6)C)C(C)(C)O)C)F | BRD4 | 555.65 |
1,173 | 8PXN | X-RAY DIFFRACTION | 2023-07-23 | 2023-11-08 | null | null | null | null | 8PXN | 4 | 1.952 | experimental | 10.1021/acsmedchemlett.3c00242 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | ZTT | (1R)-7-[2-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]ethoxy]-1,3-dimethyl-1H-3-benzazepin-2-one | CC1c2ccc(cc2C=CN(C1=O)C)OCCOc3ccc4c(c3)C=CN(C(=O)C4C)C | BRD4 | 432.52 |
1,175 | 8WXY | X-RAY DIFFRACTION | 2023-10-30 | 2024-01-24 | null | null | null | null | 8WXY | 4 | 2.87 | experimental | 10.1021/acs.jmedchem.3c02104 | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | XGN | 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one | Cc1cc(cc(c1Oc2ccc(cc2C3=CN(C(=O)C=C3NCC(=O)N4CCOCC4)C)C(C)(C)O)C)F | BRD4 | 523.605 |
1,177 | 8YME | X-RAY DIFFRACTION | 2024-03-09 | 2025-03-12 | null | null | null | null | 8YME | 4 | 1.18 | experimental | null | Escherichia coli | Homo sapiens | Bromodomain-containing protein 4, Protein HUNK1 | 1 | A1LZZ | (4R,6S)-N-cyclohexyl-1-methyl-6-[[5-methyl-7-(1-methylpyrazol-3-yl)-4-oxidanylidene-pyrazolo[4,3-c]pyridin-2-yl]methyl]azepane-4-carboxamide | Cn1ccc(n1)C2=CN(C(=O)c3c2nn(c3)CC4CC(CCN(C4)C)C(=O)NC5CCCCC5)C | BRD4 | 479.629 |
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