1MFP
 
 | | E. coli Enoyl Reductase in complex with NAD and SB611113 | | 分子名称: | (E)-N-METHYL-N-(1-METHYL-1H-INDOL-3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ... | | 著者 | Seefeld, M.A, Miller, W.H, Newlander, K.A, Burgess, W.J, DeWolf Jr, W.E, Elkins, P.A, Head, M.S, Jakas, D.R, Janson, C.A, Keller, P.M, Manley, P.J, Moore, T.D, Payne, D.J, Pearson, S, Polizzi, B.J, Qiu, X, Rittenhouse, S.F, Uzinskas, I.N, Wallis, N.G, Huffman, W.F. | | 登録日 | 2002-08-13 | | 公開日 | 2003-05-06 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | Indole Naphthyridinones as Inhibitors of Bacterial Enoyl-ACP Reductases FabI and FabK
J.MED.CHEM., 46, 2003
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2VIN
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | 分子名称: | (2R)-1-(2,6-dimethylphenoxy)propan-2-amine, ACETATE ION, SULFATE ION, ... | | 著者 | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | 登録日 | 2007-12-05 | | 公開日 | 2008-01-22 | | 最終更新日 | 2017-07-05 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
J.Med.Chem., 51, 2008
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2VIQ
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | 分子名称: | 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | 著者 | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | 登録日 | 2007-12-05 | | 公開日 | 2008-01-22 | | 最終更新日 | 2017-07-05 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
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2VIO
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | 分子名称: | 4-(2-aminoethoxy)-3,5-dichlorobenzoic acid, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | 著者 | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | 登録日 | 2007-12-05 | | 公開日 | 2008-01-22 | | 最終更新日 | 2017-07-05 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
J.Med.Chem., 51, 2008
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2VIP
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | 分子名称: | 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE, ACETATE ION, SULFATE ION, ... | | 著者 | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | 登録日 | 2007-12-05 | | 公開日 | 2008-01-22 | | 最終更新日 | 2017-07-05 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator
J.Med.Chem., 51, 2008
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2VIW
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | 分子名称: | 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | 著者 | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | 登録日 | 2007-12-05 | | 公開日 | 2008-01-22 | | 最終更新日 | 2017-07-05 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
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2VIV
 | | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator | | 分子名称: | 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | 著者 | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | 登録日 | 2007-12-05 | | 公開日 | 2008-01-22 | | 最終更新日 | 2017-07-05 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator.
J.Med.Chem., 51, 2008
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5OQW
 | | XIAP in complex with small molecule | | 分子名称: | 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ... | | 著者 | Williams, P.A. | | 登録日 | 2017-08-14 | | 公開日 | 2018-06-27 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | ASTX660, a Novel Non-peptidomimetic Antagonist of cIAP1/2 and XIAP, Potently Induces TNF alpha-Dependent Apoptosis in Cancer Cell Lines and Inhibits Tumor Growth.
Mol. Cancer Ther., 17, 2018
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9FAL
 | | Gcase in complex with small molecule inhibitor 1 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Tisi, D, Cleasby, A. | | 登録日 | 2024-05-10 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | | 主引用文献 | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9FAY
 | | Gcase in complex with small molecule inhibitor 1 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Tisi, D, Cleasby, A. | | 登録日 | 2024-05-10 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9FAZ
 | | Gcase in complex with small molecule inhibitor 1 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Tisi, D, Cleasby, A. | | 登録日 | 2024-05-10 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9FA6
 | | Gcase in complex with small molecule inhibitor 1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | | 著者 | Tisi, D, Cleasby, A. | | 登録日 | 2024-05-10 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9FDI
 | | Gcase in complex with small molecule inhibitor 1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(phenylmethyl)piperidine, ... | | 著者 | Tisi, D, Cleasby, A. | | 登録日 | 2024-05-17 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9F9Z
 | | Gcase in complex with small molecule inhibitor 1 | | 分子名称: | (2~{S})-1-(2,6-dimethylphenoxy)propan-2-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | | 著者 | Tisi, D, Cleasby, A. | | 登録日 | 2024-05-09 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (2.279 Å) | | 主引用文献 | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9FAD
 | | Gcase in complex with small molecule inhibitor 1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | | 著者 | Tisi, D, Cleasby, A. | | 登録日 | 2024-05-10 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9FA3
 | | Gcase in complex with small molecule inhibitor 1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... | | 著者 | Tisi, D, Cleasby, A. | | 登録日 | 2024-05-10 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | | 主引用文献 | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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9FB2
 | | Gcase in complex with small molecule inhibitor 1 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Tisi, D, Cleasby, A. | | 登録日 | 2024-05-11 | | 公開日 | 2024-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
J.Med.Chem., 2024
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7AUV
 | | The structure of ERK2 in complex with dual inhibitor ASTX029 | | 分子名称: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | 著者 | O'Reilly, M. | | 登録日 | 2020-11-03 | | 公開日 | 2021-10-06 | | 最終更新日 | 2021-10-13 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | ASTX029, a Novel Dual-mechanism ERK Inhibitor, Modulates Both the Phosphorylation and Catalytic Activity of ERK.
Mol.Cancer Ther., 20, 2021
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7NQW
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | 分子名称: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | 著者 | O'Reilly, M. | | 登録日 | 2021-03-02 | | 公開日 | 2021-10-06 | | 実験手法 | X-RAY DIFFRACTION (1.775 Å) | | 主引用文献 | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NQQ
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7NR3
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | 分子名称: | 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | O'Reilly, M. | | 登録日 | 2021-03-02 | | 公開日 | 2021-10-06 | | 実験手法 | X-RAY DIFFRACTION (1.897 Å) | | 主引用文献 | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NR9
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7NR5
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | 分子名称: | (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | O'Reilly, M, Cleasby, A. | | 登録日 | 2021-03-03 | | 公開日 | 2021-10-06 | | 実験手法 | X-RAY DIFFRACTION (1.766 Å) | | 主引用文献 | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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7NR8
 | | Discovery of ASTX029, a clinical candidate which modulates the phosphorylation and catalytic activity of ERK1/2 | | 分子名称: | (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | 著者 | O'Reilly, M, Cleasby, A. | | 登録日 | 2021-03-03 | | 公開日 | 2021-10-06 | | 実験手法 | X-RAY DIFFRACTION (1.627 Å) | | 主引用文献 | Discovery of ASTX029, A Clinical Candidate Which Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J.Med.Chem., 64, 2021
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8RZW
 | | A fragment-based inhibitor of SHP2 | | 分子名称: | 3,5-bis(chloranyl)pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | | 著者 | Cleasby, A, Price, A. | | 登録日 | 2024-02-13 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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