3R9O
 
 | | CDK2 in complex with inhibitor RC-2-143 | | 分子名称: | 4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide, Cyclin-dependent kinase 2 | | 著者 | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | 登録日 | 2011-03-25 | | 公開日 | 2012-10-31 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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5VD0
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH MK1775 | | 分子名称: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2017-08-23 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | | 主引用文献 | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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3RK9
 | | CDK2 in complex with inhibitor RC-2-74 | | 分子名称: | Cyclin-dependent kinase 2, [4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone | | 著者 | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | 登録日 | 2011-04-17 | | 公開日 | 2012-10-31 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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4KD1
 | | CDK2 in complex with Dinaciclib | | 分子名称: | 1,2-ETHANEDIOL, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 2 | | 著者 | Martin, M.P, Schonbrunn, E. | | 登録日 | 2013-04-24 | | 公開日 | 2013-09-18 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains.
Acs Chem.Biol., 8, 2013
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4QMS
 | | MST3 in complex with DASATINIB | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, ... | | 著者 | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2014-06-16 | | 公開日 | 2015-07-01 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.883 Å) | | 主引用文献 | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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4QO9
 | | MST3 IN COMPLEX WITH Danusertib | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Olesen, S.H, Watts, C, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2014-06-19 | | 公開日 | 2015-07-29 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of Diverse Small-Molecule Inhibitors of Mammalian Sterile20-like Kinase 3 (MST3).
Chemmedchem, 11, 2016
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3SQQ
 | | CDK2 in complex with inhibitor RC-3-96 | | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | | 著者 | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | 登録日 | 2011-07-06 | | 公開日 | 2012-10-31 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013
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5TI3
 | | 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
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5TI2
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 7635936 | | 分子名称: | 1,2-ETHANEDIOL, 3-fluoro-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 (1.65 Å) | | 主引用文献 | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
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5TI7
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 17528462 | | 分子名称: | 1,2-ETHANEDIOL, 5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide, 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 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
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5VBO
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH LRRK2-IN-1 | | 分子名称: | 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, ... | | 著者 | ZHU, J.-Y, SCHONBRUNN, E. | | 登録日 | 2017-03-30 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
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5TI5
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841880 | | 分子名称: | 1,2-ETHANEDIOL, 3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-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 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
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5TI6
 | | 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
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5TI4
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841871 | | 分子名称: | 1,2-ETHANEDIOL, 3-chloro-4-fluoro-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 (1.62 Å) | | 主引用文献 | Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
ACS Omega, 2, 2017
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5V67
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH Volasertib | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ... | | 著者 | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | | 登録日 | 2017-03-16 | | 公開日 | 2018-03-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
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5VBQ
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH BI2536 | | 分子名称: | 1,2-ETHANEDIOL, 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, Bromodomain testis-specific protein, ... | | 著者 | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | | 登録日 | 2017-03-30 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | 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 | | 分子名称: | 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, ... | | 著者 | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | | 登録日 | 2017-03-30 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
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5VD7
 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-098, a MK1775 analogue | | 分子名称: | 1,2-ETHANEDIOL, 6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VDA
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-101, a MK1775 analogue | | 分子名称: | 1,2-ETHANEDIOL, 1-{6-[(1S)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2018-04-04 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VD9
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-097, a MK1775 analogue | | 分子名称: | 1,2-ETHANEDIOL, 1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VD8
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-099, a MK1775 analogue | | 分子名称: | 1,2-ETHANEDIOL, 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VD4
 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-016, a MK1775 analougue | | 分子名称: | 1,2-ETHANEDIOL, 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Structural basis of Wee family kinase inhibition by small molecules
to be published
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7MR7
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-075 | | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide, Bromodomain-containing protein 4 | | 著者 | Chan, A, Schonbrunn, E. | | 登録日 | 2021-05-07 | | 公開日 | 2022-05-11 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
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7MR8
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7MR5
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to GXH-II-052 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-{oxybis[(ethane-2,1-diyl)oxy(1-oxoethane-2,1-diyl)piperidine-1,4-diyl]}bis{4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluorobenzamide} | | 著者 | Chan, A, Schonbrunn, E. | | 登録日 | 2021-05-07 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
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