3D7Z
 
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3D83
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5I5S
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5I5V
 | | X-RAY CRYSTAL STRUCTURE AT 1.94A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A THIENOPYRIMIDINE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | | 分子名称: | 1,2-ETHANEDIOL, 3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid, Branched-chain-amino-acid aminotransferase, ... | | 著者 | Somers, D.O. | | 登録日 | 2016-02-15 | | 公開日 | 2016-03-23 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
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5I5Y
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5I5T
 | | X-RAY CRYSTAL STRUCTURE AT 2.31A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A TETRAHYDROQUINOLINE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR. | | 分子名称: | (3R)-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide, 1,2-ETHANEDIOL, Branched-chain-amino-acid aminotransferase, ... | | 著者 | Somers, D.O. | | 登録日 | 2016-02-15 | | 公開日 | 2016-03-23 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Structurally Diverse Mitochondrial Branched Chain Aminotransferase (BCATm) Leads with Varying Binding Modes Identified by Fragment Screening.
J.Med.Chem., 59, 2016
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5I60
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7BDE
 | | HUMAN BCL6 BTB-DOMAIN IN COMPLEX WITH GSK137 | | 分子名称: | 5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Somers, D.O. | | 登録日 | 2020-12-21 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.044 Å) | | 主引用文献 | GSK137, a potent small-molecule BCL6 inhibitor with in vivo activity, suppresses antibody responses in mice.
J.Biol.Chem., 297, 2021
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8Q6H
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8Q6F
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8Q6G
 | | HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 8) | | 分子名称: | 1,2-ETHANEDIOL, 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ... | | 著者 | Somers, D.O. | | 登録日 | 2023-08-11 | | 公開日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.541 Å) | | 主引用文献 | Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
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3SRV
 | | Crystal structure of spleen tyrosine kinase (SYK) in complex with a diaminopyrimidine carboxamide inhibitor | | 分子名称: | 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide, GLYCEROL, Tyrosine-protein kinase SYK | | 著者 | Somers, D.O, Neu, M. | | 登録日 | 2011-07-07 | | 公開日 | 2011-09-21 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor.
Bioorg.Med.Chem.Lett., 21, 2011
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4L7S
 | | Kinase domain mutant of human Itk in complex with an aminobenzothiazole inhibitor | | 分子名称: | SULFATE ION, Tyrosine-protein kinase ITK/TSK, trans-4-({4-[difluoro(4-fluorophenyl)methyl]-6-[(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl}amino)cyclohexanol | | 著者 | Somers, D.O. | | 登録日 | 2013-06-14 | | 公開日 | 2014-01-22 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Identification of a Novel and Selective Series of Itk Inhibitors via a Template-Hopping Strategy.
ACS Med Chem Lett, 4, 2013
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6ZTC
 | | CRYSTAL STRUCTURE OF PROSTAGLANDIN D2 SYNTHASE IN COMPLEX WITH FRAGMENT 1A AT 1.84A RESOLUTION. | | 分子名称: | 1-[1-(3-fluorophenyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one, GLUTATHIONE, GLYCEROL, ... | | 著者 | Somers, D.O. | | 登録日 | 2020-07-17 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | A knowledge-based, structural-aided discovery of a novel class of 2-phenylimidazo[1,2-a]pyridine-6-carboxamide H-PGDS inhibitors.
Bioorg.Med.Chem.Lett., 47, 2021
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6GUS
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6GUT
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5HNE
 | | X-RAY CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A 2-ARYL BENZIMIDAZOLE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR | | 分子名称: | 1,2-ETHANEDIOL, 1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide, Branched-chain-amino-acid aminotransferase, ... | | 著者 | Somers, D.O. | | 登録日 | 2016-01-18 | | 公開日 | 2016-05-04 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Discovery and Optimization of Potent, Selective, and in Vivo Efficacious 2-Aryl Benzimidazole BCATm Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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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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6HM7
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6HM6
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3MPT
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3HMV
 | | Catalytic domain of human phosphodiesterase 4B2B in complex with a tetrahydrobenzothiophene inhibitor | | 分子名称: | (6S)-6-methyl-2-{[(2-nitrophenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, GLYCEROL, MAGNESIUM ION, ... | | 著者 | Somers, D.O, Neu, M. | | 登録日 | 2009-05-29 | | 公開日 | 2010-06-09 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | Identification of PDE4B Over 4D subtype-selective inhibitors revealing an unprecedented binding mode
Bioorg.Med.Chem., 17, 2009
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4KIO
 | | Kinase domain mutant of human Itk in complex with a covalently-binding inhibitor | | 分子名称: | 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one, 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]propan-1-one, GLYCEROL, ... | | 著者 | Somers, D.O. | | 登録日 | 2013-05-02 | | 公開日 | 2013-08-21 | | 最終更新日 | 2014-02-12 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Discovery of novel irreversible inhibitors of interleukin (IL)-2-inducible tyrosine kinase (Itk) by targeting cysteine 442 in the ATP pocket.
J.Biol.Chem., 288, 2013
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3O57
 | | Catalytic domain of human phosphodiesterase 4b2b in complex with a 5-heterocycle pyrazolopyridine inhibitor | | 分子名称: | 5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine, ARSENIC, GLYCEROL, ... | | 著者 | Somers, D.O, Neu, M. | | 登録日 | 2010-07-28 | | 公開日 | 2011-08-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR.
Bioorg.Med.Chem.Lett., 20, 2010
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3O56
 | | Catalytic domain of human phosphodiesterase 4b2b in complex with a 5-heterocycle pyrazolopyridine inhibitor | | 分子名称: | 1-ethyl-5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine, ARSENIC, GLYCEROL, ... | | 著者 | Somers, D.O, Neu, M. | | 登録日 | 2010-07-28 | | 公開日 | 2011-08-03 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | | 主引用文献 | Pyrazolopyridines as potent PDE4B inhibitors: 5-heterocycle SAR.
Bioorg.Med.Chem.Lett., 20, 2010
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