5M3A
 
 | | Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 2 | | 分子名称: | 1,2-ETHANEDIOL, 3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4 | | 著者 | Kessler, D, Mayer, M, Engelhardt, H, Wolkerstorfer, B, Geist, L. | | 登録日 | 2016-10-14 | | 公開日 | 2017-09-27 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.
J. Med. Chem., 60, 2017
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2YEL
 | | Crystal Structure of the First Bromodomain of Human Brd4 with the inhibitor GW841819X | | 分子名称: | 1,2-ETHANEDIOL, BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE, HUMAN BRD4 | | 著者 | Chung, C.W. | | 登録日 | 2011-03-25 | | 公開日 | 2011-06-15 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Discovery and Characterization of Small Molecule Inhibitors of the Bet Family Bromodomains.
J.Med.Chem., 54, 2011
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8EAD
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5TI2
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 7635936 | | 分子名称: | 1,2-ETHANEDIOL, 3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide, Bromodomain-containing protein 4 | | 著者 | Zhu, J.-Y, Ember, S.W.J, SCHONBRUNN, E. | | 登録日 | 2016-09-30 | | 公開日 | 2017-08-09 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
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5TI7
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17528462 | | 分子名称: | 1,2-ETHANEDIOL, 5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide, Bromodomain-containing protein 4 | | 著者 | Zhu, J.-Y, Ember, S.W.J, Schonbrunn, E. | | 登録日 | 2016-10-01 | | 公開日 | 2017-08-09 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
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5Z5V
 | | The first bromodomain of BRD4 with compound BDF-1253 | | 分子名称: | Bromodomain-containing protein 4, N-{8-hydroxy-4-[(1H-imidazol-1-yl)methyl]quinolin-2-yl}acetamide | | 著者 | Zhang, H, Luo, C. | | 登録日 | 2018-01-20 | | 公開日 | 2019-01-23 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Development and evaluation of a novel series of Nitroxoline-derived BET inhibitors with antitumor activity in renal cell carcinoma.
Oncogenesis, 7, 2018
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4MR4
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolinone ligand (RVX-208) | | 分子名称: | 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 4 | | 著者 | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2013-09-17 | | 公開日 | 2013-11-27 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Proc.Natl.Acad.Sci.USA, 110, 2013
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5UVU
 | | BRD4_BD2_A-1461028 | | 分子名称: | 7-(cyclopropylmethyl)-2-methyl-10-[(methylsulfonyl)methyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one, Bromodomain-containing protein 4 | | 著者 | Park, C.H. | | 登録日 | 2017-02-20 | | 公開日 | 2017-06-21 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Complex structure of BRD4_BD2_A-1461028
To Be Published
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6XV7
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 2 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | | 登録日 | 2020-01-21 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.668 Å) | | 主引用文献 | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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7QDL
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 with I-BET567 | | 分子名称: | (2S,4R)-1-acetyl-4-((5-chloropyrimidin-2-yl)amino)-2-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Chung, C. | | 登録日 | 2021-11-27 | | 公開日 | 2022-12-14 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate.
J.Med.Chem., 65, 2022
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5VOM
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5UVT
 | | BRD4_BD2_A-1454056 | | 分子名称: | 7-(cyclopropylmethyl)-2-methyl-10-[(propan-2-yl)sulfonyl]-2,4,6,7-tetrahydro-3H-2,4,7-triazadibenzo[cd,f]azulen-3-one, Bromodomain-containing protein 4 | | 著者 | Park, C.H. | | 登録日 | 2017-02-20 | | 公開日 | 2017-06-21 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Complex structure of BRD4_BD2_A-1454056
To Be Published
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4BW4
 | | The first bromodomain of human BRD4 in complex with 3,5 dimethylisoxaxole ligand | | 分子名称: | 7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(2-(trifluoromethoxy)phenyl)-1h-imidazo[4,5-c][1,5]naphthyridin-2(3h)-one, BROMODOMAIN-CONTAINING PROTEIN 4 | | 著者 | Chung, C, Mirguet, O, Lamotte, Y, Bamborough, P, Delannee, D, Bouillot, A, Gellibert, F, Krysa, G, Lewis, A, Witherington, J, Huet, P, Dudit, Y, Trottet, L, Nicodeme, E. | | 登録日 | 2013-06-29 | | 公開日 | 2013-09-11 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Chemmedchem, 9, 2014
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5XI3
 | | BRD4 bound with compound Bdi3 | | 分子名称: | (3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{R})-1-phenylethyl]amino]-3~{H}-quinoxalin-2-one, Bromodomain-containing protein 4 | | 著者 | Xiong, B, Cao, D, Li, Y. | | 登録日 | 2017-04-25 | | 公開日 | 2018-05-02 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.674 Å) | | 主引用文献 | BRD4 bound with compound Bdi3
To Be Published
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4MR3
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolinone ligand (RVX-OH) | | 分子名称: | 1,2-ETHANEDIOL, 2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5,7-dimethoxyquinazolin-4(3H)-one, Bromodomain-containing protein 4 | | 著者 | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2013-09-17 | | 公開日 | 2013-11-27 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | RVX-208, an inhibitor of BET transcriptional regulators with selectivity for the second bromodomain.
Proc.Natl.Acad.Sci.USA, 110, 2013
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6CIY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JWG069 | | 分子名称: | 1,2-ETHANEDIOL, 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, Bromodomain-containing protein 4, ... | | 著者 | Xu, X, Blacklow, S.C. | | 登録日 | 2018-02-25 | | 公開日 | 2018-08-29 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
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3SVG
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand | | 分子名称: | (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Filippakopoulos, P, Picaud, S, Felletar, I, Hewings, S.D, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Conway, S.J, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2011-07-12 | | 公開日 | 2011-08-10 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
TO BE PUBLISHED
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7RXT
 | | Crystal of BRD4(D1) with 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine | | 分子名称: | 2-[(3R)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine, Bromodomain-containing protein 4 | | 著者 | Cui, H, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | | 登録日 | 2021-08-23 | | 公開日 | 2022-01-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | | 主引用文献 | A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.
J.Med.Chem., 65, 2022
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7UZN
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMT-206059 AKA 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, TRIPLY DEUTERATED ON THE 4-METHYL GROUP | | 分子名称: | 1,2-ETHANEDIOL, 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, Bromodomain-containing protein 4, ... | | 著者 | Sheriff, S. | | 登録日 | 2022-05-09 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.685 Å) | | 主引用文献 | Development of BET Inhibitors as Potential Treatments for Cancer: Optimization of Pharmacokinetic Properties.
Acs Med.Chem.Lett., 13, 2022
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4HBW
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazoline ligand | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-ethyl-3-methyl-2-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide, ... | | 著者 | Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Fish, P.V, Bunnage, M.E, Cook, A.S, Owen, D.R, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2012-09-28 | | 公開日 | 2012-10-31 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Identification of a Chemical Probe for Bromo and Extra C-Terminal Bromodomain Inhibition through Optimization of a Fragment-Derived Hit.
J.Med.Chem., 55, 2012
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5UOO
 | | BRD4 bromodomain 2 in complex with CD161 | | 分子名称: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole, Bromodomain-containing protein 4 | | 著者 | Meagher, J.L, Stuckey, J.A. | | 登録日 | 2017-02-01 | | 公開日 | 2017-05-17 | | 最終更新日 | 2017-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor.
J. Med. Chem., 60, 2017
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4O76
 | | Crystal structure of the first bromodomain of human BRD4 in complex with TG101209 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide | | 著者 | Zhu, J.-Y, Ember, S.W, Watts, C, Schonbrunn, E. | | 登録日 | 2013-12-24 | | 公開日 | 2014-03-05 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Acs Chem.Biol., 9, 2014
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6U6K
 | | BRD4-BD1 in complex with the cyclic peptide 3.1_3 | | 分子名称: | Bromodomain-containing protein 4, cyclic peptide 3.1_3 | | 著者 | Patel, K, Walshe, J.L, Walport, L.J, Mackay, J.P. | | 登録日 | 2019-08-30 | | 公開日 | 2020-08-19 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Cyclic peptides can engage a single binding pocket through highly divergent modes.
Proc.Natl.Acad.Sci.USA, 117, 2020
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5D3H
 | | First bromodomain of BRD4 bound to inhibitor XD29 | | 分子名称: | Bromodomain-containing protein 4, N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide | | 著者 | Wohlwend, D, Huegle, M, Weitzel, G. | | 登録日 | 2015-08-06 | | 公開日 | 2016-01-20 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | 4-Acyl Pyrrole Derivatives Yield Novel Vectors for Designing Inhibitors of the Acetyl-Lysine Recognition Site of BRD4(1).
J.Med.Chem., 59, 2016
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7RUH
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844 | | 分子名称: | Bromodomain-containing protein 4, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide | | 著者 | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | | 登録日 | 2021-08-17 | | 公開日 | 2022-08-24 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844
To Be Published
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