6HDN
 
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6HDQ
 | | 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
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2I40
 | | Cdk2/Cyclin A complexed with a thiophene carboxamide inhibitor | | 分子名称: | 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE, Cell division protein kinase 2, Cyclin-A2 | | 著者 | Shewchuk, L.M. | | 登録日 | 2006-08-21 | | 公開日 | 2006-10-10 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | 5-(1H-Benzimidazol-1-yl)-3-alkoxy-2-thiophenecarbonitriles as potent, selective, inhibitors of IKK-epsilon kinase
Bioorg.Med.Chem.Lett., 16, 2006
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8PXM
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) | | 分子名称: | (1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Chung, C.W. | | 登録日 | 2023-07-23 | | 公開日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.378 Å) | | 主引用文献 | Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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8PXN
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH (1R,1'R)-7,7'-(ethane-1,2-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one) | | 分子名称: | (1R)-7-[2-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]ethoxy]-1,3-dimethyl-1H-3-benzazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Chung, C. | | 登録日 | 2023-07-23 | | 公開日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.952 Å) | | 主引用文献 | Design and Characterization of 1,3-Dihydro-2 H -benzo[ d ]azepin-2-ones as Rule-of-5 Compliant Bivalent BET Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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5LJ0
 | | Crystal structure of human ATAD2 bromodomain in complex with 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one | | 分子名称: | 1,2-ETHANEDIOL, 8-(((3R,4R,5S)-3-((4,4-difluorocyclohexyl)methoxy)-5-methoxypiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one, ATPase family AAA domain-containing protein 2, ... | | 著者 | Chung, C. | | 登録日 | 2016-07-17 | | 公開日 | 2016-08-31 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | A Chemical Probe for the ATAD2 Bromodomain.
Angew.Chem.Int.Ed.Engl., 55, 2016
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4RVR
 | | Crystal Structure of the bromodomain of human BAZ2B in complex WITH GSK2801 | | 分子名称: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | 著者 | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2014-11-27 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
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7A9U
 | | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 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 | | 分子名称: | 1,2-ETHANEDIOL, 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, Bromodomain-containing protein 4 | | 著者 | Chung, C. | | 登録日 | 2020-09-02 | | 公開日 | 2020-10-21 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.444 Å) | | 主引用文献 | A Photoaffinity-Based Fragment-Screening Platform for Efficient Identification of Protein Ligands.
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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4IR4
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone (GSK2834113A) | | 分子名称: | 1,2-ETHANEDIOL, 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | 著者 | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2013-01-14 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
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4IR5
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone (GSK2847449A) | | 分子名称: | 1,2-ETHANEDIOL, 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | 著者 | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2013-01-14 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
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4IR3
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone (GSK2833282A) | | 分子名称: | 1,2-ETHANEDIOL, 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B, ... | | 著者 | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2013-01-14 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
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4IR6
 | | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(METHYLSULFONYL)PHENYL]-7-PHENOXYINDOLIZIN-3-YL}ETHANONE (GSK2838097A) | | 分子名称: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | | 著者 | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2013-01-14 | | 公開日 | 2013-01-23 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B.
J.Med.Chem., 59, 2016
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1RTL
 | | CRYSTAL STRUCTURE OF HCV NS3 PROTEASE DOMAIN: NS4A PEPTIDE COMPLEX WITH COVALENTLY BOUND PYRROLIDINE-5,5-TRANSLACTAM INHIBITOR | | 分子名称: | N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE, NS3 protease/helicase, NS4A COFACTOR, ... | | 著者 | Skarzynski, T, Somers, D.O.N. | | 登録日 | 2003-12-10 | | 公開日 | 2004-12-14 | | 最終更新日 | 2021-10-27 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Pyrrolidine-5,5-trans-lactams. 4. Incorporation of a P3/P4 urea leads to potent intracellular inhibitors of hepatitis C virus NS3/4A protease
Org.Lett., 5, 2003
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4USE
 | | Human STK10 (LOK) with SB-633825 | | 分子名称: | 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10 | | 著者 | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S. | | 登録日 | 2014-07-07 | | 公開日 | 2015-07-22 | | 最終更新日 | 2018-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016
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6DML
 | | A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4 | | 分子名称: | 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 | | 著者 | 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. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | 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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4USD
 | | Human STK10 (LOK) with SB-633825 | | 分子名称: | 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10 | | 著者 | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S. | | 登録日 | 2014-07-07 | | 公開日 | 2015-07-22 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Comprehensive Characterization of the Published Kinase Inhibitor Set.
Nat.Biotechnol., 34, 2016
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7NQ5
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 3-(2-(benzyloxy)phenyl)-5-methyl-1H-1,2,4-triazole | | 分子名称: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole, ... | | 著者 | Chung, C. | | 登録日 | 2021-03-01 | | 公開日 | 2021-03-24 | | 最終更新日 | 2021-04-07 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7NQ8
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide | | 著者 | Chung, C.W. | | 登録日 | 2021-03-01 | | 公開日 | 2021-03-24 | | 最終更新日 | 2021-04-07 | | 実験手法 | X-RAY DIFFRACTION (1.602 Å) | | 主引用文献 | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7NQI
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide | | 分子名称: | 1,2-ETHANEDIOL, 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide, Bromodomain-containing protein 2 | | 著者 | Chung, C.W. | | 登録日 | 2021-03-01 | | 公開日 | 2021-03-24 | | 最終更新日 | 2021-04-07 | | 実験手法 | X-RAY DIFFRACTION (1.603 Å) | | 主引用文献 | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7NQ9
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide | | 分子名称: | 1,2-ETHANEDIOL, 6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-dicarboxamide, Bromodomain-containing protein 2 | | 著者 | Chung, C.W. | | 登録日 | 2021-03-01 | | 公開日 | 2021-03-24 | | 最終更新日 | 2021-04-07 | | 実験手法 | X-RAY DIFFRACTION (1.602 Å) | | 主引用文献 | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7NQ7
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (S)-N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(1-phenylethoxy)benzamide | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide | | 著者 | Chung, C. | | 登録日 | 2021-03-01 | | 公開日 | 2021-03-24 | | 最終更新日 | 2021-04-07 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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7NQJ
 | | C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-ethyl-2-(1-methyl-1H-1,2,3-triazol-4-yl)-6-(1-phenylethyl)isonicotinamide | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Chung, C. | | 登録日 | 2021-03-01 | | 公開日 | 2021-04-07 | | 実験手法 | X-RAY DIFFRACTION (1.734 Å) | | 主引用文献 | Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J.Med.Chem., 64, 2021
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3IPH
 | | Crystal structure of p38 in complex with a biphenylamide inhibitor | | 分子名称: | 6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-N-(cyclopropylmethyl)pyridine-3-carboxamide, GLYCEROL, Mitogen-activated protein kinase 14, ... | | 著者 | Somers, D.O. | | 登録日 | 2009-08-17 | | 公開日 | 2009-11-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | p38alpha mitogen-activated protein kinase inhibitors: optimization of a series of biphenylamides to give a molecule suitable for clinical progression.
J.Med.Chem., 52, 2009
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3MPT
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