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PDB: 574 件
7O18
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N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET282
分子名称: (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, 1,2-ETHANEDIOL, Bromodomain-containing protein 4
著者Chung, C.
登録日2021-03-28
公開日2021-10-13
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression.
J.Med.Chem., 64, 2021
4O76
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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
6U6K
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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
8CV6
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BU of 8cv6 by Molmil
Peptide 4.2B in complex with BRD4.2
分子名称: ACETYL GROUP, AMINO GROUP, BRD4 protein, ...
著者Franck, C, Mackay, J.P.
登録日2022-05-18
公開日2023-05-24
最終更新日2023-12-06
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery and characterization of cyclic peptides selective for the C-terminal bromodomains of BET family proteins.
Structure, 31, 2023
6HDQ
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N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH : 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one
分子名称: 1,2-ETHANEDIOL, 8-(((1R,2R,3R,5S)-2-(2-(4,4-difluorocyclohexyl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, Bromodomain-containing protein 4
著者Chung, C.
登録日2018-08-18
公開日2018-09-26
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Aiming to Miss a Moving Target: Bromo and Extra Terminal Domain (BET) Selectivity in Constrained ATAD2 Inhibitors.
J. Med. Chem., 61, 2018
5DLZ
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FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]-N-({1-[(3-methylphe methyl]piperidin-4-yl}methyl)butanamide
分子名称: Bromodomain-containing protein 4, N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
著者Raux, B, Rebuffet, E, Betzi, S, Morelli, X.
登録日2015-09-07
公開日2016-06-01
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Protein-Protein Interaction Inhibition (2P2I)-Oriented Chemical Library Accelerates Hit Discovery.
Acs Chem.Biol., 11, 2016
5D3H
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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
5D3J
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First bromodomain of BRD4 bound to inhibitor XD33
分子名称: 4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4
著者Wohlwend, D, Huegle, M.
登録日2015-08-06
公開日2016-01-20
最終更新日2024-05-08
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
5D25
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First bromodomain of BRD4 bound to inhibitor XD27
分子名称: (R,R)-2,3-BUTANEDIOL, 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4, ...
著者Wohlwend, D, Huegle, M, Gerhardt, S.
登録日2015-08-05
公開日2016-01-20
最終更新日2024-05-08
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
5LRQ
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BRD4 in complex with ERK5 inhibitor XMD8-92
分子名称: 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4
著者Martin, M.P, Noble, M.E.M.
登録日2016-08-19
公開日2017-08-30
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4.
Eur.J.Med.Chem., 178, 2019
5IGK
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Crystal structure of the first bromodomain of human BRD4 in complex with bromosporine (BSP)
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Bromosporine
著者Filippakopoulos, P, Picaud, S, Felletar, I, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2016-02-28
公開日2016-10-19
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia.
Sci Adv, 2, 2016
7K6G
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BU of 7k6g by Molmil
Crystal structure of the first bromodomain (BD1) of human BRD4 bound to ERK5-IN-1
分子名称: 1,2-ETHANEDIOL, 11-cyclopentyl-2-({2-ethoxy-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Karim, M.R, Zhu, J.Y, Schonbrunn, E.
登録日2020-09-20
公開日2021-09-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
7EIK
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RD4-BD1 in complex with LT-872-297
分子名称: 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1H-pyrrol-3-yl]ethanone, Bromodomain-containing protein 4
著者Zheng, W, Kong, B, Tang, W, Zhu, J, Chen, Y.
登録日2021-03-31
公開日2022-04-06
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献RD4-BD1 in complex with LT-872-297
To Be Published
7EIL
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BRD4-BD1 in complex with LT-909-110
分子名称: Bromodomain-containing protein 4, N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide
著者Zheng, W, Kong, B, Tang, W, Zhu, J, Chen, Y.
登録日2021-03-31
公開日2022-04-06
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of 1-(5-(1H-benzo[d]imidazole-2-yl)-2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one derivatives as novel and potent bromodomain and extra-terminal (BET) inhibitors with anticancer efficacy
Eur.J.Med.Chem., 227, 2022
5Z8G
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BU of 5z8g by Molmil
BRD4 Bromodomain 1 with an inhibitor
分子名称: 1-ethyl-6-[(3R)-3-oxidanylpiperidin-1-yl]sulfonyl-benzo[cd]indol-2-one, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE
著者Xiao, S, Chen, S, Chen, H.
登録日2018-01-31
公開日2019-02-06
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.701 Å)
主引用文献BRD4 Bromodomain 1 with an inhibitor
To Be Published
5TI3
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17503468
分子名称: 1,2-ETHANEDIOL, 2,5-dibromo-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 (1.703 Å)
主引用文献Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5TI6
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841881
分子名称: 1,2-ETHANEDIOL, 2,6-difluoro-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2016-10-01
公開日2017-08-09
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.704 Å)
主引用文献Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
5VZS
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BRD4-BD1 in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide)
分子名称: 1,2-ETHANEDIOL, 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, Bromodomain-containing protein 4
著者Murray, J.M.
登録日2017-05-29
公開日2018-05-30
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.707 Å)
主引用文献GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of CBP/P300
To be published
5JWM
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Bivalent BET Bromodomain Inhibition
分子名称: 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide, Bromodomain-containing protein 4
著者Seo, H.-S, Dhe-Paganon, S.
登録日2016-05-12
公開日2016-07-06
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Design and characterization of bivalent BET inhibitors.
Nat.Chem.Biol., 12, 2016
6JJ3
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BRD4 in complex with 138A
分子名称: 2-methoxy-N-[2-methyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]benzenesulfonamide, Bromodomain-containing protein 4
著者Xu, J, Chen, Y, Jiang, F, Zhu, J.
登録日2019-02-25
公開日2020-01-22
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.718 Å)
主引用文献Discovery of Benzo[cd]indol-2(1H)-ones and Pyrrolo[4,3,2-de]quinolin-2(1H)-ones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with Selectivity for the First Bromodomain with Potential High Efficiency against Acute Gouty Arthritis.
J.Med.Chem., 62, 2019
6CKS
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BU of 6cks by Molmil
Crystal Structure of BRD4 with QC4956
分子名称: 4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one, Bromodomain-containing protein 4
著者Hosfield, D.J.
登録日2018-02-28
公開日2018-05-02
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
4J0R
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BU of 4j0r by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol ligand
分子名称: 1,2-ETHANEDIOL, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol, Bromodomain-containing protein 4, ...
著者Filippakopoulos, P, Picaud, S, Qi, J, Felletar, I, Hewings, D.S, von Delft, F, Conway, S.J, Bountra, C, Arrowsmith, C.H, Edwards, A, Knapp, S, Structural Genomics Consortium (SGC)
登録日2013-01-31
公開日2013-02-13
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Optimization of 3,5-dimethylisoxazole derivatives as potent bromodomain ligands.
J.Med.Chem., 56, 2013
7RJQ
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BU of 7rjq by Molmil
Crystal structure of human Bromodomain containing protein 4 (BRD4) in complex with ILF3
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, CHLORIDE ION, ...
著者Fedorov, E, Islam, K, Ghosh, A.
登録日2021-07-21
公開日2022-08-03
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Uncovering the Bromodomain Interactome using Site-Specific Azide-Acetyllysine Photochemistry, Proteomic Profiling and Structural Characterization
To Be Published
8BDS
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BU of 8bds by Molmil
Ternary complex between VCB, BRD4-BD1 and PROTAC 48
分子名称: (2S,4R)-N-[(1S)-1-(4-chlorophenyl)-3-[2-[2-[2-[2-[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8$l^{5},11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxidanylidene-propyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ...
著者Sorrell, F.J, Mueller, J.E, Lehmann, M, Wegener, A.
登録日2022-10-20
公開日2023-02-15
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Systematic Potency and Property Assessment of VHL Ligands and Implications on PROTAC Design.
Chemmedchem, 18, 2023
5A85
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N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 8-(3R,4R)-3-(cyclohexylmethoxy)piperidin-4-ylamino-3-methyl-1,2-dihydro-1,7- naphthyridin-2-one
分子名称: (3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino}-3-methyl-1,2-dihydro-1,7-naphthyridin-2-one, 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4
著者Chung, C, Bamborough, P, Demont, E.
登録日2015-07-11
公開日2015-08-12
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Structure-Based Optimization of Naphthyridones Into Potent Atad2 Bromodomain Inhibitors.
J.Med.Chem., 58, 2015

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