8B5I
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one | 分子名称: | (1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | 著者 | Chung, C. | 登録日 | 2022-09-22 | 公開日 | 2022-11-30 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.604 Å) | 主引用文献 | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. J.Med.Chem., 65, 2022
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8B5J
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 7,8-dimethoxy-1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-one | 分子名称: | (5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one, 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | 著者 | Chung, C. | 登録日 | 2022-09-22 | 公開日 | 2022-11-30 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.603 Å) | 主引用文献 | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. J.Med.Chem., 65, 2022
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8B5H
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (R)-7-((R)-1,2-dihydroxyethyl)-1,3-dimethyl-5-(1-methyl-1H-pyrazol-4-yl)-1,3-dihydro-2H-benzo[d]azepin-2-one | 分子名称: | (1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one, 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, ... | 著者 | Chung, C. | 登録日 | 2022-09-22 | 公開日 | 2022-11-30 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.603 Å) | 主引用文献 | Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432. J.Med.Chem., 65, 2022
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7Q6H
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4UYG
| C-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) | 分子名称: | 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, SULFATE ION | 著者 | Chung, C, Bamborough, P, Gosmini, R. | 登録日 | 2014-08-31 | 公開日 | 2014-10-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor. J.Med.Chem., 57, 2014
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4UYF
| N-Terminal bromodomain of Human BRD2 with I-BET726 (GSK1324726A) | 分子名称: | 1,2-ETHANEDIOL, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, BROMODOMAIN-CONTAINING PROTEIN 2, ... | 著者 | Chung, C, Bamborough, P, Gosmini, R. | 登録日 | 2014-08-31 | 公開日 | 2014-10-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | The Discovery of I-Bet726 (Gsk1324726A), a Potent Tetrahydroquinoline Apoa1 Up-Regulator and Selective Bet Bromodomain Inhibitor. J.Med.Chem., 57, 2014
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4UYE
| BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-2-oxo-6-(piperidin-1- yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2-methoxybenzamide | 分子名称: | 1,2-ETHANEDIOL, N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide, PEREGRIN | 著者 | Chung, C, Bamborough, P, Demont, E. | 登録日 | 2014-08-30 | 公開日 | 2014-09-17 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain. Acs Med.Chem.Lett., 5, 2014
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4X8C
| Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK147 | 分子名称: | CALCIUM ION, Protein-arginine deiminase type-4, [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone | 著者 | Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J. | 登録日 | 2014-12-10 | 公開日 | 2015-01-28 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation. Nat.Chem.Biol., 11, 2015
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4X8G
| Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK199 | 分子名称: | CALCIUM ION, Protein-arginine deiminase type-4, [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone | 著者 | Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J. | 登録日 | 2014-12-10 | 公開日 | 2015-01-28 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.29 Å) | 主引用文献 | Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation. Nat.Chem.Biol., 11, 2015
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4A9M
| N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopentyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide | 分子名称: | BROMODOMAIN CONTAINING 2, N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide, SULFATE ION | 著者 | Chung, C, Bamborough, P. | 登録日 | 2011-11-26 | 公開日 | 2012-02-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides. J.Med.Chem., 55, 2012
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4A9N
| N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-cyclopropyl-5-(3,5- dimethyl-1,2-oxazol-4-yl)-2-methylbenzene-1-sulfonamide | 分子名称: | 1,2-ETHANEDIOL, BROMODOMAIN CONTAINING 2, DIMETHYL SULFOXIDE, ... | 著者 | Chung, C, Bamborough, P. | 登録日 | 2011-11-26 | 公開日 | 2012-02-08 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides. J.Med.Chem., 55, 2012
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7OEO
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7OEP
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one | 分子名称: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, 5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one, ... | 著者 | Chung, C. | 登録日 | 2021-05-03 | 公開日 | 2021-07-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.801 Å) | 主引用文献 | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit. J.Med.Chem., 64, 2021
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7OES
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-N-(2-phenylpropyl)-1,6-dihydropyridine-3-carboxamide | 分子名称: | 1,2-ETHANEDIOL, 1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-N-[(2S)-2-phenylpropyl]pyridine-3-carboxamide, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | 著者 | Chung, C. | 登録日 | 2021-05-03 | 公開日 | 2021-07-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.602 Å) | 主引用文献 | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit. J.Med.Chem., 64, 2021
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7OE5
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-hydroxycyclohexyl-N3-methyl-1-phenylethyl-1H-pyrazole-3,5-dicarboxamide | 分子名称: | 1,2-ETHANEDIOL, 3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide, Bromodomain-containing protein 2 | 著者 | Chung, C. | 登録日 | 2021-05-01 | 公開日 | 2021-07-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.602 Å) | 主引用文献 | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors. J.Med.Chem., 64, 2021
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7OE6
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N4-hydroxycyclohexyl-N2-methyl-5-phenylethyl-furan-2,4-dicarboxamide | 分子名称: | 1,2-ETHANEDIOL, 2N-methyl-4N-(4-oxidanylcyclohexyl)-5-[(1S)-1-phenylethyl]furan-2,4-dicarboxamide, Bromodomain-containing protein 2 | 著者 | Chung, C. | 登録日 | 2021-05-01 | 公開日 | 2021-07-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.762 Å) | 主引用文献 | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors. J.Med.Chem., 64, 2021
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7OE8
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N5-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-3-(1H-indol-4-yl)-N7-methyl-2,3-dihydrobenzofuran-5,7-dicarboxamide | 分子名称: | (3S)-3-(1H-indol-4-yl)-N7-methyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 2 | 著者 | Chung, C. | 登録日 | 2021-05-02 | 公開日 | 2021-07-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.301 Å) | 主引用文献 | Optimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors. J.Med.Chem., 64, 2021
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7OE4
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-methyl-4-propionyl-1H-pyrrole-2-carboxamide | 分子名称: | 1,2-ETHANEDIOL, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Bromodomain-containing protein 2, ... | 著者 | Chung, C. | 登録日 | 2021-05-01 | 公開日 | 2021-07-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.653 Å) | 主引用文献 | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors. J.Med.Chem., 64, 2021
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7OGY
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1-benzyl-N5-cyclopropyl-N3-methyl-1H-pyrazole-3,5-dicarboxamide | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, DI(HYDROXYETHYL)ETHER, ... | 著者 | Chung, C. | 登録日 | 2021-05-07 | 公開日 | 2021-07-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.602 Å) | 主引用文献 | Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors. J.Med.Chem., 64, 2021
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7OER
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N-(2,2-diphenylethyl)-1,5-dimethyl-N-(2-(methylamino)-2-oxoethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, N-(2,2-diphenylethyl)-1,5-dimethyl-N-[2-(methylamino)-2-oxidanylidene-ethyl]-6-oxidanylidene-pyridine-3-carboxamide | 著者 | Chung, C. | 登録日 | 2021-05-03 | 公開日 | 2021-07-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.602 Å) | 主引用文献 | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit. J.Med.Chem., 64, 2021
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7OE9
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH rac-N5-((1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl)-N7,3-dimethyl-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxamide | 分子名称: | (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide, 1,2-ETHANEDIOL, Bromodomain-containing protein 2 | 著者 | Chung, C. | 登録日 | 2021-05-02 | 公開日 | 2021-07-28 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.602 Å) | 主引用文献 | Optimization of a Series of 2,3-Dihydrobenzofurans as Highly Potent, Second Bromodomain (BD2)-Selective, Bromo and Extra-Terminal Domain (BET) Inhibitors. J.Med.Chem., 64, 2021
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7OET
| C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH 1,5-dimethyl-N-(2-(methylamino)-2-oxo-1-(tetrahydro-2H-pyran-4-yl)ethyl)-6-oxo-N-(2-phenyl-2-(pyridin-2-yl)ethyl)-1,6-dihydropyridine-3-carboxamide | 分子名称: | 1,2-ETHANEDIOL, 1,5-dimethyl-~{N}-[(1~{R})-2-(methylamino)-1-(oxan-4-yl)-2-oxidanylidene-ethyl]-6-oxidanylidene-~{N}-[(2~{S})-2-phenyl-2-pyridin-2-yl-ethyl]pyridine-3-carboxamide, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | 著者 | Chung, C. | 登録日 | 2021-09-21 | 公開日 | 2021-10-13 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit. J.Med.Chem., 64, 2021
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7O18
| 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
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7PI4
| FAK Protac GSK215 in complex with FAK and pVHL:ElonginC:ElonginB | 分子名称: | (2S,4R)-4-hydroxy-1-((S)-2-(2-(4-(3-methoxy-4-((4-((2-(methylcarbamoyl)phenyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)phenyl)piperazin-1-yl)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, CALCIUM ION, ... | 著者 | Chung, C. | 登録日 | 2021-08-19 | 公開日 | 2021-09-29 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Discovery and Characterisation of Highly Cooperative FAK-Degrading PROTACs. Angew.Chem.Int.Ed.Engl., 60, 2021
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7P6V
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 3ag | 分子名称: | Bromodomain-containing protein 4, ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)-2,3,5,6-tetrafluorobenzamido)acetamido)acetate | 著者 | Chung, C. | 登録日 | 2021-07-18 | 公開日 | 2021-10-06 | 最終更新日 | 2021-12-29 | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | 主引用文献 | One-Step Synthesis of Photoaffinity Probes for Live-Cell MS-Based Proteomics. Chemistry, 27, 2021
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