5VC5
 
 | | Crystal structure of human WEE1 kinase domain in complex with PD-166285 | | 分子名称: | 1,2-ETHANEDIOL, 6-(2,6-dichlorophenyl)-2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one, CHLORIDE ION, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-03-31 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.93 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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5V5Y
 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH MK1775 | | 分子名称: | 1,2-ETHANEDIOL, 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, DIMETHYL SULFOXIDE, ... | | 著者 | ZHU, J.-Y, SCHONBRUNN, E. | | 登録日 | 2017-03-15 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.9 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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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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5VC4
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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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5VC3
 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB | | 分子名称: | 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, CHLORIDE ION, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-03-30 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.97 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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5VC6
 | | crystal structure of human WEE1 kinase domain in complex with PHA-848125 | | 分子名称: | 1,2-ETHANEDIOL, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, Wee1-like protein kinase | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-03-31 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 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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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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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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5VBR
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH Volasertib | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain testis-specific protein, CHLORIDE ION, ... | | 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 (1.9 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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5VD1
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH PHA-848125 | | 分子名称: | DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.7 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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5VCW
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Pelitinib | | 分子名称: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide, 1,2-ETHANEDIOL, 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 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.25 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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5VCZ
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Bosutinib isomer | | 分子名称: | 1,2-ETHANEDIOL, 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.5 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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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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4DEE
 | | Aurora A in complex with ADP | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, MAGNESIUM ION | | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2012-01-20 | | 公開日 | 2012-08-22 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
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4DEA
 | | Aurora A in complex with YL1-038-18 | | 分子名称: | 1,2-ETHANEDIOL, 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid, Aurora kinase A | | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2012-01-20 | | 公開日 | 2012-08-22 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
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4DEB
 | | Aurora A in complex with RK2-17-01 | | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide, Aurora kinase A | | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2012-01-20 | | 公開日 | 2012-08-22 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
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4DED
 | | Aurora A in complex with YL1-038-21 | | 分子名称: | 1,2-ETHANEDIOL, 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide, Aurora kinase A | | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2012-01-20 | | 公開日 | 2012-08-22 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors.
J.Med.Chem., 55, 2012
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4ERW
 | | CDK2 in complex with staurosporine | | 分子名称: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, STAUROSPORINE | | 著者 | Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2012-04-20 | | 公開日 | 2012-08-22 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
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4EZ3
 | | CDK2 in complex with NSC 134199 | | 分子名称: | 1,2-ETHANEDIOL, 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide, Cyclin-dependent kinase 2 | | 著者 | Alam, R, Martin, M, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2012-05-02 | | 公開日 | 2012-08-22 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
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4EZ7
 | | CDK2 in complex with staurosporine and 2 molecules of 8-anilino-1-naphthalene sulfonic acid | | 分子名称: | 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cyclin-dependent kinase 2, ... | | 著者 | Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2012-05-02 | | 公開日 | 2012-08-22 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2.
Chembiochem, 13, 2012
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