5V67
 
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH Volasertib | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | | Deposit date: | 2017-03-16 | | Release date: | 2018-03-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
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5VBO
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH LRRK2-IN-1 | | Descriptor: | 1,2-ETHANEDIOL, 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, Bromodomain-containing protein 4, ... | | Authors: | ZHU, J.-Y, SCHONBRUNN, E. | | Deposit date: | 2017-03-30 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
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5VBP
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH RO3280 | | Descriptor: | 1,2-ETHANEDIOL, 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4, ... | | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | | Deposit date: | 2017-03-30 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
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5UOO
 | | BRD4 bromodomain 2 in complex with CD161 | | Descriptor: | 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 | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2017-02-01 | | Release date: | 2017-05-17 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | 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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4XY9
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-amine-9H-purine ligand | | Descriptor: | 1,2-ETHANEDIOL, 6-(5-bromo-2-methoxyphenyl)-9H-purin-2-amine, Bromodomain-containing protein 4 | | Authors: | Picaud, S, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Filippakopoulos, P, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-02-02 | | Release date: | 2015-03-11 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | 9H-Purine Scaffold Reveals Induced-Fit Pocket Plasticity of the BRD9 Bromodomain.
J.Med.Chem., 58, 2015
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8CKF
 | | Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol ligand | | Descriptor: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol, Bromodomain-containing protein 4 | | Authors: | Thomas, A.M, McDonough, M.A, Schiedel, M, Conway, S.J. | | Deposit date: | 2023-02-15 | | Release date: | 2023-08-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation.
Acs Chem.Biol., 18, 2023
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5T35
 | | The PROTAC MZ1 in complex with the second bromodomain of Brd4 and pVHL:ElonginC:ElonginB | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-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]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, Transcription elongation factor B polypeptide 1, ... | | Authors: | Gadd, M.S, Zengerle, M, Ciulli, A. | | Deposit date: | 2016-08-24 | | Release date: | 2017-03-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural basis of PROTAC cooperative recognition for selective protein degradation.
Nat. Chem. Biol., 13, 2017
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7AXR
 | | Crystal structure of BRD4(1) bound to the dual BET-HDAC inhibitor LSH24 | | Descriptor: | 4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Huegle, M. | | Deposit date: | 2020-11-10 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | 4-Acyl Pyrrole Capped HDAC Inhibitors: A New Scaffold for Hybrid Inhibitors of BET Proteins and Histone Deacetylases as Antileukemia Drug Leads.
J.Med.Chem., 64, 2021
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8WY3
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 21 | | Descriptor: | Bromodomain-containing protein 4, ~{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 | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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8WY7
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22 | | Descriptor: | 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, Bromodomain-containing protein 4 | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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8WXY
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23 | | Descriptor: | 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, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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4WIV
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a novel inhibitor UMB32 (N-TERT-BUTYL-2-[4-(3,5-DIMETHYL-1,2-OXAZOL-4-YL) PHENYL]IMIDAZO[1,2-A]PYRAZIN-3-AMINE) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | | Authors: | Xu, X, Blacklow, S. | | Deposit date: | 2014-09-26 | | Release date: | 2014-10-29 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Biased multicomponent reactions to develop novel bromodomain inhibitors.
J.Med.Chem., 57, 2014
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6MH7
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SKT-68, a 1,4,5-trisubstituted imidazole analogue | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2018-09-17 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.
J.Med.Chem., 61, 2018
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6MH1
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH HU-10, A 1,4,5-Trisubstituted Imidazole Analogue | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2018-09-17 | | Release date: | 2019-08-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular Basis for the N-Terminal Bromodomain-and-Extra-Terminal-Family Selectivity of a Dual Kinase-Bromodomain Inhibitor.
J.Med.Chem., 61, 2018
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8WIU
 | | Bromodomain and Extra-terminal Domain (BET) BRD4 | | Descriptor: | 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine, Isoform C of Bromodomain-containing protein 4 | | Authors: | Cao, D, Zhiyan, D, Xiong, B. | | Deposit date: | 2023-09-25 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of a brain-permeable bromodomain and extra terminal domain (BET) inhibitor with selectivity for BD1 for the treatment of multiple sclerosis.
Eur.J.Med.Chem., 265, 2023
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5OWW
 | | Crystal structure of human BRD4(1) bromodomain in complex with UT22B | | Descriptor: | Bromodomain-containing protein 4, ~{N}-(3-methylbenzotriazol-5-yl)-1-(phenylmethyl)imidazole-2-carboxamide | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2017-09-04 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple).
Acs Cent.Sci., 4, 2018
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5OVB
 | | Crystal structure of human BRD4(1) bromodomain in complex with DR46 | | Descriptor: | Bromodomain-containing protein 4, ~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(1-methylpyrazol-3-yl)phenyl]furan-2-carboxamide | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2017-08-28 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple).
Acs Cent.Sci., 4, 2018
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5OWM
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4X2I
 | | Discovery of benzotriazolo diazepines as orally-active inhibitors of BET bromodomains: Crystal structure of BRD4 with CPI-13 | | Descriptor: | (4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Bellon, S.F, Jayaram, H, Poy, F. | | Deposit date: | 2014-11-26 | | Release date: | 2015-11-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains.
Acs Med.Chem.Lett., 7, 2016
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6WVX
 | | Crystal structure of the first bromodomain of human BRD4 with benzodiazepine inhibitor | | Descriptor: | 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], Bromodomain-containing protein 4 | | Authors: | Eron, S.J. | | Deposit date: | 2020-05-07 | | Release date: | 2021-09-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Characterization of Degrader-Induced Ternary Complexes Using Hydrogen-Deuterium Exchange Mass Spectrometry and Computational Modeling: Implications for Structure-Based Design.
Acs Chem.Biol., 16, 2021
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3MXF
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor JQ1 | | Descriptor: | (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, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Filippakopoulos, P, Picaud, S, Qi, J, Keates, T, Felletar, I, Fedorov, O, Muniz, J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Bradner, J.E, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-07 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Selective inhibition of BET bromodomains.
Nature, 468, 2010
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2YEM
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6P05
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with compound 27 | | Descriptor: | Bromodomain-containing protein 4, GLYCEROL, 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 | | Authors: | Ratia, K.M, Xiong, R, Li, Y, Zhao, J, Gutgesell, L.M, Shen, Z, Dye, K, Dubrovyskyii, O, Zhao, H, Huang, F, Tonetti, D.A, Thatcher, G.R. | | Deposit date: | 2019-05-16 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.
J.Med.Chem., 63, 2020
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6MAU
 | | Crystal structure of human BRD4(1) in complex with CN210 (compound 19) | | Descriptor: | 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, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Nadupalli, A, Fontano, E, Connors, C.R, Chan, S.G, Olland, A.M, Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2018-08-28 | | Release date: | 2019-04-03 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Lead optimization and efficacy evaluation of quinazoline-based BET family inhibitors for potential treatment of cancer and inflammatory diseases.
Bioorg. Med. Chem. Lett., 29, 2019
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2OUO
 | | Crystal Structure of the Bromo domain 2 in human Bromodomain Containing Protein 4 (BRD4) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Keates, T, Savitsky, P, Burgess, N, Ugochukwu, E, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Sundstrom, M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-02-12 | | Release date: | 2007-02-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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