7WJS
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor Y13157 | | Descriptor: | 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, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-01-07 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WLN
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13153 | | Descriptor: | 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, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-01-13 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WMU
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13146 | | Descriptor: | 1,2-ETHANEDIOL, Isoform 4 of Bromodomain-containing protein 2, ~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide | | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-01-17 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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7WNI
 | | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor Y13158 | | Descriptor: | 1,2-ETHANEDIOL, 7-[2-[2,4-bis(fluoranyl)phenoxy]-5-(2-oxidanylpropan-2-yl)phenyl]-2-[4-(2-hydroxyethyloxy)-3,5-dimethyl-phenyl]-5-methyl-furo[3,2-c]pyridin-4-one, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Li, J, Zhang, C, Xu, H, Zhuang, X, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-01-18 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | Structure-Based Discovery and Optimization of Furo[3,2- c ]pyridin-4(5 H )-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors.
J.Med.Chem., 65, 2022
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6CKR
 | | Crystal Structure of BRD4 with QC4956 | | Descriptor: | Bromodomain-containing protein 4, N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide | | Authors: | Hosfield, D.J. | | Deposit date: | 2018-02-28 | | Release date: | 2018-05-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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6CZV
 | | BRD4(BD1) complexed with 2759 | | Descriptor: | 1,2-ETHANEDIOL, 1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyridin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2018-04-09 | | Release date: | 2018-09-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.
J. Med. Chem., 61, 2018
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6CW0
 | | Crystal structure of Cryptosporidium parvum bromodomain cgd2_2690 | | Descriptor: | 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, Cgd2_2690 protein, GLYCEROL, ... | | Authors: | Dong, A, Lin, L, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-03-29 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Crystal structure of Cryptosporidium parvum bromodomain cgd2_2690
to be published
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6CZU
 | | BRD4(BD1) complexed with 3219 | | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one, Bromodomain-containing protein 4, ... | | Authors: | Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2018-04-09 | | Release date: | 2018-09-26 | | Last modified: | 2018-10-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine.
J. Med. Chem., 61, 2018
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7WWZ
 | | BRD4-BD1 complexed with NEO2734 | | Descriptor: | 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one, Isoform C of Bromodomain-containing protein 4 | | Authors: | Zeng, L, Lei, J.D. | | Deposit date: | 2022-02-14 | | Release date: | 2022-06-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Targeting CDCP1 gene transcription coactivated by BRD4 and CBP/p300 in castration-resistant prostate cancer.
Oncogene, 41, 2022
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7WX2
 | | CBP-BrD complexed with NEO2734 | | Descriptor: | 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one, CREB-binding protein | | Authors: | Zeng, L, Lei, J.D. | | Deposit date: | 2022-02-14 | | Release date: | 2022-06-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Targeting CDCP1 gene transcription coactivated by BRD4 and CBP/p300 in castration-resistant prostate cancer.
Oncogene, 41, 2022
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7W3D
 | | Crystal structure of BRD4 bromodomain 1 (BD1) in complex with N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine | | Descriptor: | Bromodomain-containing protein 4, N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine | | Authors: | Park, T.H, Lee, B.I. | | Deposit date: | 2021-11-25 | | Release date: | 2022-09-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of BET specific bromodomain inhibitors with a novel scaffold.
Bioorg.Med.Chem., 72, 2022
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6DF4
 | | TAF1-BD2 in complex with Cpd8 (6-(but-3-en-1-yl)-4-(3-(morpholine-4-carbonyl)phenyl)-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one) | | Descriptor: | 6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one, Transcription initiation factor TFIID subunit | | Authors: | Murray, J.M, Tang, Y. | | Deposit date: | 2018-05-14 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | GNE-371, a Potent and Selective Chemical Probe for the Second Bromodomains of Human Transcription-Initiation-Factor TFIID Subunit 1 and Transcription-Initiation-Factor TFIID Subunit 1-like.
J. Med. Chem., 61, 2018
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6DF7
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6DDI
 | | Crystal Structure of the human BRD2 BD1 bromodomain in complex with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-10 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer.
Cancer Res., 80, 2020
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6DML
 | | A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | | Descriptor: | 1,2-ETHANEDIOL, 4-((2-(tert-butyl)phenyl)amino)-7-(3,5-dimethylisoxazol-4-yl)-6-methoxy-1,5-naphthyridine-3-carboxylic acid, Bromodomain-containing protein 4 | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DNE
 | | Crystal structure of human Bromodomain-containing protein 4 (BRD4) bromodomain with MS660 | | Descriptor: | Bromodomain-containing protein 4, N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide} | | Authors: | Ren, C, Zhou, M.M. | | Deposit date: | 2018-06-06 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.958 Å) | | Cite: | Spatially constrained tandem bromodomain inhibition bolsters sustained repression of BRD4 transcriptional activity for TNBC cell growth.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6DMJ
 | | A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain | | Descriptor: | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole, Bromodomain-containing protein 4 | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DB0
 | | N-Terminal bromodomain of Human BRD2 with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-02 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | N-Terminal bromodomain of Human BRD2 with a Tetrahydroquinoline analogue
To Be Published
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6DBC
 | | Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2S,4R)-4-[(2-chlorophenyl)amino]-2-methyl-6-(1H-pyrazol-3-yl)-3,4-dihydroquinolin-1(2H)-yl]ethan-1-one, Bromodomain-containing protein 2 | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-03 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Second bromodomain of Human BRD2 with a Tetrahydroquinoline analogue
To Be Published
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7XH6
 | | Crystal structure of CBP bromodomain liganded with CCS1477 | | Descriptor: | (6S)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | | Authors: | Xu, H, Xiang, Q, Wang, C, Zhang, C, Luo, G, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-04-07 | | Release date: | 2022-07-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural insights revealed by the cocrystal structure of CCS1477 in complex with CBP bromodomain
Biochem.Biophys.Res.Commun., 623, 2022
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7XHE
 | | Crystal structure of CBP bromodomain liganded with CCS151 | | Descriptor: | (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoranyl-4-methoxy-phenyl)piperidin-2-one, 1,2-ETHANEDIOL, CREB-binding protein | | Authors: | Xu, H, Xiang, Q, Wang, C, Zhang, C, Luo, G, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-04-08 | | Release date: | 2022-07-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Structural insights revealed by the cocrystal structure of CCS1477 in complex with CBP bromodomain
Biochem.Biophys.Res.Commun., 623, 2022
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7XI0
 | | Crystal structure of CBP bromodomain liganded with CCS150 | | Descriptor: | (6S)-1-(3-chloranyl-4-methoxy-phenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]piperidin-2-one, CREB-binding protein, GLYCEROL | | Authors: | Xu, H, Xiang, Q, Wang, C, Zhang, C, Luo, G, Wu, X, Zhang, Y, Xu, Y. | | Deposit date: | 2022-04-11 | | Release date: | 2022-07-27 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structural insights revealed by the cocrystal structure of CCS1477 in complex with CBP bromodomain
Biochem.Biophys.Res.Commun., 623, 2022
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6DDJ
 | | Crystal Structure of the human BRD2 BD2 bromodimain in complex with a Tetrahydroquinoline analogue | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2 | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2018-05-10 | | Release date: | 2019-11-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer.
Cancer Res., 80, 2020
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7XNG
 | | Crystal structure of CBP bromodomain liganded with Y08092(31g) | | Descriptor: | 3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2S)-oxan-2-yl]oxymethyl]benzoic acid, CREB-binding protein, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Xiang, Q, Zhang, Y, Wang, C, Song, M, Xu, Y. | | Deposit date: | 2022-04-28 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of CBP bromodomain liganded with Y08092(31g)
To Be Published
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7XIJ
 | | Crystal structure of CBP bromodomain liganded with Y08175 | | Descriptor: | 3-[(1-ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Xiang, Q, Wang, C, Wu, T, Zhang, Y, Zhang, C, Luo, G, Wu, X, Shen, H, Xu, Y. | | Deposit date: | 2022-04-13 | | Release date: | 2022-06-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Crystal structure of CBP bromodomain liganded with Y08175
To Be Published
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