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6VNK
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BU of 6vnk by Molmil
JAK2 JH1 in complex with PN4-073
分子名称: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-01-29
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VS3
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BU of 6vs3 by Molmil
JAK2 JH1 in complex with BL2-057
分子名称: (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-02-10
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VSN
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BU of 6vsn by Molmil
JAK2 JH1 in complex with BL2-110
分子名称: (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-02-11
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
5KDH
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BU of 5kdh by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR
分子名称: (5~{S})-1-ethyl-5-(4-methylphenyl)-8,9-dihydro-5~{H}-furo[3,4]pyrido[3,5-~{b}]pyrimidine-2,4,6-trione, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ...
著者Zhu, J.-Y, Schonbrunn, E.
登録日2016-06-08
公開日2017-08-02
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献BET Bromodomain Inhibitors with One-Step Synthesis Discovered from Virtual Screen.
J. Med. Chem., 60, 2017
6ALJ
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BU of 6alj by Molmil
ALDH1A2 liganded with NAD and compound WIN18,446
分子名称: Aldehyde dehydrogenase 1A2, N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide), NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Chen, Y, Zhu, J.-Y, Schonbrunn, E.
登録日2017-08-08
公開日2018-01-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Structural Basis of ALDH1A2 Inhibition by Irreversible and Reversible Small Molecule Inhibitors.
ACS Chem. Biol., 13, 2018
6B5G
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BU of 6b5g by Molmil
ALDH1A2 liganded with NAD and (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone (compound 6-118)
分子名称: (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Retinal dehydrogenase 2
著者Chen, Y, Zhu, J.-Y, Schonbrunn, E.
登録日2017-09-29
公開日2018-01-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Basis of ALDH1A2 Inhibition by Irreversible and Reversible Small Molecule Inhibitors.
ACS Chem. Biol., 13, 2018
6B5I
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BU of 6b5i by Molmil
ALDH1A2 liganded with 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (compound CM121)
分子名称: 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide, Retinal dehydrogenase 2
著者Chen, Y, Zhu, J.-Y, Schonbrunn, E.
登録日2017-09-29
公開日2018-01-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural Basis of ALDH1A2 Inhibition by Irreversible and Reversible Small Molecule Inhibitors.
ACS Chem. Biol., 13, 2018
5KJ0
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BU of 5kj0 by Molmil
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH DB-1-264-2
分子名称: 1,2-ETHANEDIOL, 4-[[(7~{R})-8-cyclopentyl-7-ethyl-5-methyl-6-oxidanylidene-7~{H}-pteridin-2-yl]-methyl-amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4
著者Zhu, J.-Y, Ember, S.W, Schonbrunn, E.
登録日2016-06-17
公開日2017-08-09
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Assessment of Bromodomain Target Engagement by a Series of BI2536 Analogues with Miniaturized BET-BRET.
ChemMedChem, 11, 2016
6B5H
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BU of 6b5h by Molmil
ALDH1A2 liganded with NAD and 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide (compound CM121)
分子名称: 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Retinal dehydrogenase 2
著者Chen, Y, Zhu, J.-Y, Schonbrunn, E.
登録日2017-09-29
公開日2018-01-10
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural Basis of ALDH1A2 Inhibition by Irreversible and Reversible Small Molecule Inhibitors.
ACS Chem. Biol., 13, 2018
5TI4
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BU of 5ti4 by Molmil
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
5VBO
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BU of 5vbo by Molmil
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
5VC6
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BU of 5vc6 by Molmil
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
5V67
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BU of 5v67 by Molmil
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
5VBR
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BU of 5vbr by Molmil
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
5VC3
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BU of 5vc3 by Molmil
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
5VD5
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BU of 5vd5 by Molmil
CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-050, a MK1775 analougue
分子名称: 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(morpholin-4-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo [3,4-d]pyrimidin-3-one, CHLORIDE ION, Wee1-like protein kinase
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 (2.05 Å)
主引用文献Structural basis of Wee family kinase inhibition by small molecules
to be published
5VDA
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BU of 5vda by Molmil
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
5VC5
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BU of 5vc5 by Molmil
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
5V5Y
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BU of 5v5y by Molmil
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
5VD9
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BU of 5vd9 by Molmil
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
5VCX
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BU of 5vcx by Molmil
CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN (UNTREATED) IN COMPLEX WITH SARACATINIB
分子名称: 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE
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 (2.7 Å)
主引用文献Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
5VD3
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BU of 5vd3 by Molmil
CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN (de-phosphorylated) IN COMPLEX WITH SARACATINIB
分子名称: 1,2-ETHANEDIOL, 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2023-10-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
5VC4
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BU of 5vc4 by Molmil
Crystal structure of HUMAN WEE1 KINASE domain in complex with Bosutinib-isomer
分子名称: 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE, PHOSPHATE ION, Wee1-like protein kinase
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 (2.1 Å)
主引用文献Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
5VCY
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BU of 5vcy by Molmil
CRYSTAL STRUCTURE OF HUMAN MYT1 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, 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 (1.56 Å)
主引用文献Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
5VD8
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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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