1MFP
 
 | | E. coli Enoyl Reductase in complex with NAD and SB611113 | | Descriptor: | (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, ... | | Authors: | 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. | | Deposit date: | 2002-08-13 | | Release date: | 2003-05-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | 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 | | Descriptor: | (2R)-1-(2,6-dimethylphenoxy)propan-2-amine, ACETATE ION, SULFATE ION, ... | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 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 | | Descriptor: | 4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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 | | Descriptor: | 4-(2-aminoethoxy)-3,5-dichlorobenzoic acid, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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 | | Descriptor: | 4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE, ACETATE ION, SULFATE ION, ... | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | 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 | | Descriptor: | 4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 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 | | Descriptor: | 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide, ACETATE ION, UROKINASE-TYPE PLASMINOGEN ACTIVATOR CHAIN B | | Authors: | Frederickson, M, Callaghan, O, Chessari, G, Congreve, M, Cowan, S.R, Matthews, J.E, McMenamin, R, Smith, D, Vinkovic, M, Wallis, N.G. | | Deposit date: | 2007-12-05 | | Release date: | 2008-01-22 | | Last modified: | 2017-07-05 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Williams, P.A. | | Deposit date: | 2017-08-14 | | Release date: | 2018-06-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-17 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | 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 | | Descriptor: | (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, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-09 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.279 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-10 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | Tisi, D, Cleasby, A. | | Deposit date: | 2024-05-11 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | 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 | | Descriptor: | (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, ... | | Authors: | O'Reilly, M. | | Deposit date: | 2020-11-03 | | Release date: | 2021-10-06 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | 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 | | Descriptor: | 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, ... | | Authors: | O'Reilly, M. | | Deposit date: | 2021-03-02 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.775 Å) | | Cite: | 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 | | Descriptor: | 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 | | Authors: | O'Reilly, M. | | Deposit date: | 2021-03-02 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | 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 | | Descriptor: | (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 | | Authors: | O'Reilly, M, Cleasby, A. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.766 Å) | | Cite: | 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 | | Descriptor: | (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, ... | | Authors: | O'Reilly, M, Cleasby, A. | | Deposit date: | 2021-03-03 | | Release date: | 2021-10-06 | | Method: | X-RAY DIFFRACTION (1.627 Å) | | Cite: | 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 | | Descriptor: | 3,5-bis(chloranyl)pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-13 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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