7C3N
 
 | | Crystal structure of JAK3 in complex with Delgocitinib | | 分子名称: | 3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile, Tyrosine-protein kinase JAK3 | | 著者 | Doi, S, Otira, T, Kikuwaka, M, Nomura, A, Noji, S, Adachi, T. | | 登録日 | 2020-05-13 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Discovery of a Janus Kinase Inhibitor Bearing a Highly Three-Dimensional Spiro Scaffold: JTE-052 (Delgocitinib) as a New Dermatological Agent to Treat Inflammatory Skin Disorders.
J.Med.Chem., 63, 2020
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6IG8
 | | Crystal structure of CSF-1R kinase domain with a small molecular inhibitor, JTE-952 | | 分子名称: | (3-{4-[(4-cyclopropylphenyl)methoxy]-3-methoxyphenyl}azetidin-1-yl)(4-{[(2S)-2,3-dihydroxypropoxy]methyl}pyridin-2-yl)methanone, GLYCEROL, MAGNESIUM ION, ... | | 著者 | Doi, S, Adachi, T. | | 登録日 | 2018-09-25 | | 公開日 | 2019-08-07 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery of a novel azetidine scaffold for colony stimulating factor-1 receptor (CSF-1R) Type II inhibitors by the use of docking models.
Bioorg.Med.Chem.Lett., 29, 2019
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7VBX
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20 | | 分子名称: | (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide, ACETATE ION, CHLORIDE ION, ... | | 著者 | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | 登録日 | 2021-09-01 | | 公開日 | 2022-02-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7VBV
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7 | | 分子名称: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | 登録日 | 2021-09-01 | | 公開日 | 2022-02-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7VBU
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5 | | 分子名称: | 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ... | | 著者 | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | 登録日 | 2021-09-01 | | 公開日 | 2022-02-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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5AYG
 | | Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g | | 分子名称: | 3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide, Nuclear receptor ROR-gamma | | 著者 | Noguchi, M, Doi, S, Nomura, A, Kikuwaka, M, Murase, K, Hirata, K, Kamada, M, Adachi, T. | | 登録日 | 2015-08-20 | | 公開日 | 2016-03-02 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | SAR Exploration Guided by LE and Fsp(3): Discovery of a Selective and Orally Efficacious ROR gamma Inhibitor
Acs Med.Chem.Lett., 7, 2016
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5X8U
 | | Crystal Structure of the wild Human ROR gamma Ligand Binding Domain. | | 分子名称: | Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 | | 著者 | Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T. | | 登録日 | 2017-03-03 | | 公開日 | 2017-06-07 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Genes Cells, 22, 2017
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5X8Q
 | | Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With rockogenin. | | 分子名称: | (1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | | 著者 | Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T. | | 登録日 | 2017-03-03 | | 公開日 | 2017-06-07 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Genes Cells, 22, 2017
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8HUB
 | | AMP deaminase 2 in complex with an inhibitor | | 分子名称: | 3,3-dimethyl-4-(phenylmethyl)-2~{H}-quinoxaline-1-carboxamide, AMP deaminase 2, ZINC ION | | 著者 | Adachi, T, Doi, S. | | 登録日 | 2022-12-23 | | 公開日 | 2023-01-18 | | 最終更新日 | 2023-02-15 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | The discovery of 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxamides as AMPD2 inhibitors with a novel mechanism of action.
Bioorg.Med.Chem.Lett., 80, 2023
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8HU6
 | | AMP deaminase 2 in complex with AMP | | 分子名称: | ADENOSINE MONOPHOSPHATE, AMP deaminase 2, SULFATE ION, ... | | 著者 | Adachi, T, Doi, S. | | 登録日 | 2022-12-22 | | 公開日 | 2023-01-18 | | 最終更新日 | 2023-02-15 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | The discovery of 3,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-1-carboxamides as AMPD2 inhibitors with a novel mechanism of action.
Bioorg.Med.Chem.Lett., 80, 2023
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5X8W
 | | Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain. | | 分子名称: | Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 | | 著者 | Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T. | | 登録日 | 2017-03-03 | | 公開日 | 2017-06-07 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Genes Cells, 22, 2017
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5X8X
 | | Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Compound A. | | 分子名称: | (3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-carboxamide, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | | 著者 | Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T. | | 登録日 | 2017-03-03 | | 公開日 | 2017-06-07 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Genes Cells, 22, 2017
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5X8S
 | | Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Ursolic acid. | | 分子名称: | Nuclear receptor ROR-gamma, Ursolic acid | | 著者 | Noguchi, M, Nomura, A, Murase, K, Doi, S, Yamaguchi, K, Adachi, T. | | 登録日 | 2017-03-03 | | 公開日 | 2017-06-07 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Ternary complex of human ROR gamma ligand-binding domain, inverse agonist and SMRT peptide shows a unique mechanism of corepressor recruitment
Genes Cells, 22, 2017
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6IVX
 | | Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. | | 分子名称: | (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | | 著者 | Noguchi, M, Nomura, A, Doi, S, Adachi, T. | | 登録日 | 2018-12-04 | | 公開日 | 2019-03-06 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Discovery of Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold.
J. Med. Chem., 62, 2019
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6A22
 | | Ternary complex of Human ROR gamma Ligand Binding Domain With Compound T. | | 分子名称: | 2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide, Nuclear receptor ROR-gamma, Nuclear receptor corepressor 2 | | 著者 | Noguchi, M, Nomura, A, Doi, S, Yamaguchi, K, Adachi, T. | | 登録日 | 2018-06-08 | | 公開日 | 2018-12-12 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Ternary crystal structure of human ROR gamma ligand-binding-domain, an inhibitor and corepressor peptide provides a new insight into corepressor interaction
Sci Rep, 8, 2018
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8JBY
 | | Vascular endothelial protein tyrosine phosphatase in complex with Cpd-2 | | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(hydroxymethyl)-5-(1-methylindol-3-yl)-1,2-oxazole-3-carboxylic acid, ... | | 著者 | Orita, T, Furuzono, T, Doi, S, Adachi, T. | | 登録日 | 2023-05-10 | | 公開日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Fragment-Based Discovery of Novel VE-PTP Inhibitors Using Orthogonal Biophysical Techniques.
Biochemistry, 62, 2023
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8JBN
 | | Vascular endothelial protein tyrosine phosphatase in complex with Cpd-1 | | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(1~{H}-indol-3-yl)-1,2-oxazole-3-carboxylic acid, ... | | 著者 | Orita, T, Furuzono, T, Doi, S, Adachi, T. | | 登録日 | 2023-05-09 | | 公開日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Fragment-Based Discovery of Novel VE-PTP Inhibitors Using Orthogonal Biophysical Techniques.
Biochemistry, 62, 2023
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7EBG
 | | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 7 | | 分子名称: | 3,3-dimethyl-7-(methylamino)-1H-indol-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | 登録日 | 2021-03-09 | | 公開日 | 2021-08-04 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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7EAT
 | | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 1 | | 分子名称: | 1,3-dihydro-2H-indol-2-one, SULFATE ION, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, ... | | 著者 | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | 登録日 | 2021-03-08 | | 公開日 | 2021-08-04 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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7EBB
 | | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 2 | | 分子名称: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | 登録日 | 2021-03-09 | | 公開日 | 2021-08-04 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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7EA0
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 1 | | 分子名称: | 1,3-dihydro-2H-indol-2-one, ACETATE ION, CHLORIDE ION, ... | | 著者 | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | 登録日 | 2021-03-05 | | 公開日 | 2021-08-04 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | | 主引用文献 | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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7EBH
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 13 | | 分子名称: | 5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine, ACETATE ION, CHLORIDE ION, ... | | 著者 | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | 登録日 | 2021-03-09 | | 公開日 | 2021-08-04 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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7EAS
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 2 | | 分子名称: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ACETATE ION, CHLORIDE ION, ... | | 著者 | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | | 登録日 | 2021-03-08 | | 公開日 | 2021-08-04 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Bioorg.Med.Chem., 44, 2021
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2DXS
 | | Crystal structure of HCV NS5B RNA polymerase complexed with a tetracyclic inhibitor | | 分子名称: | Genome polyprotein, N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE | | 著者 | Adachi, T, Tsuruha, J, Doi, S, Murase, K, Ikegashira, K, Watanabe, S, Uehara, K, Orita, T, Nomura, A, Kamada, M. | | 登録日 | 2006-08-30 | | 公開日 | 2006-12-26 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of Conformationally Constrained Tetracyclic Compounds as Potent Hepatitis C Virus NS5B RNA Polymerase Inhibitors
J.Med.Chem., 49, 2006
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7DV6
 | | Discovery of Functionally Selective Transforming Growth Factor beta Type II Receptor (TGF-beta RII) Inhibitors as Anti-Fibrosis Agents | | 分子名称: | 5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxypyridin-4-yl)pyrazolo[1,5-a]pyrimidine, TGF-beta receptor type-2 | | 著者 | Nishihata, J, Nomura, A, Miwa, S, Doi, S, Adachi, T. | | 登録日 | 2021-01-12 | | 公開日 | 2021-06-16 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Discovery of Selective Transforming Growth Factor beta Type II Receptor Inhibitors as Antifibrosis Agents.
Acs Med.Chem.Lett., 12, 2021
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