5W49
 
 | | The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to oxadiazole inhibitor | | Descriptor: | (4-amino-1,2,5-oxadiazol-3-yl)[(3R)-3-{4-[(3-methoxyphenyl)amino]-6-methylpyridin-2-yl}pyrrolidin-1-yl]methanone, 1,2-ETHANEDIOL, Adenosylhomocysteinase, ... | | Authors: | Dougan, D.R, Lawson, J.D, Lane, W. | | Deposit date: | 2017-06-09 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of AHCY inhibitors using novel high-throughput mass spectrometry.
Biochem. Biophys. Res. Commun., 491, 2017
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5W4B
 | | The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to benzothiazole inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide, Adenosylhomocysteinase, ... | | Authors: | Dougan, D.R, Lawson, J.D, Lane, W. | | Deposit date: | 2017-06-09 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Identification of AHCY inhibitors using novel high-throughput mass spectrometry.
Biochem. Biophys. Res. Commun., 491, 2017
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8V8H
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). | | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-05 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.58 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8U
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8I
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5). | | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, CHLORIDE ION, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-05 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8J
 | | PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). | | Descriptor: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-05 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8V
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | | Descriptor: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8T5G
 | | SOS2 co-crystal structure with fragment bound (compound 12) | | Descriptor: | DIMETHYL SULFOXIDE, SULFATE ION, Son of sevenless homolog 2, ... | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-13 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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8T5M
 | | SOS2 crystal structure with fragment bound (compound 14) | | Descriptor: | 1,2-ETHANEDIOL, 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol, SULFATE ION, ... | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-14 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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8T5R
 | | SOS2 crystal structure with fragment bound (compound 13) | | Descriptor: | 4-(aminomethyl)benzene-1-sulfonamide, SULFATE ION, Son of sevenless homolog 2 | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-14 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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8UC9
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8UH0
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8UF2
 | | Apo SOS2 crystal structure in P1 space group | | Descriptor: | SULFATE ION, Son of sevenless homolog 2 | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-10-03 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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8CSG
 | | Human PRMT5:MEP50 structure with Fragment 1 and MTA Bound | | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, 6-bromo-1H-pyrrolo[3,2-b]pyridin-5-amine, ... | | Authors: | Gunn, R.J, Lawson, J.D, Smith, C.R. | | Deposit date: | 2022-05-12 | | Release date: | 2022-10-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits.
Rsc Med Chem, 13, 2022
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8CTB
 | | Human PRMT5:MEP50 structure with Fragment 3 and MTA Bound | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, 7-chloro-1-methyl-1H-benzimidazol-2-amine, Methylosome protein 50, ... | | Authors: | Gunn, R.J, Lawson, J.D, Smith, C.R. | | Deposit date: | 2022-05-13 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits.
Rsc Med Chem, 13, 2022
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7N5X
 | | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | | Descriptor: | 5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, IMIDAZOLE, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2021-06-07 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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7N5Y
 | | Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor | | Descriptor: | 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, IMIDAZOLE, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2021-06-07 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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7N5R
 | | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2021-06-06 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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7N5O
 | | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-(1H-benzimidazol-2-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, IMIDAZOLE, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2021-06-06 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design.
J.Med.Chem., 64, 2021
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7UKR
 | | Crystal Structure of SOS1 with MRTX0902, a Potent and Selective Inhibitor of the SOS1:KRAS Protein-Protein Interaction | | Descriptor: | 2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile, Son of sevenless homolog 1 | | Authors: | Gunn, R.J, Lawson, J.D, Ketcham, J.M, Marx, M.A. | | Deposit date: | 2022-04-01 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein-Protein Interaction.
J.Med.Chem., 65, 2022
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7UKS
 | | Crystal structure of SOS1 with phthalazine inhibitor bound (compound 15) | | Descriptor: | 4-methyl-N-{(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}-7-(piperazin-1-yl)phthalazin-1-amine, Son of sevenless homolog 1 | | Authors: | Gunn, R.J, Lawson, J.D, Ketcham, J.M, Marx, M.A. | | Deposit date: | 2022-04-01 | | Release date: | 2022-07-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Design and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein-Protein Interaction.
J.Med.Chem., 65, 2022
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5JFR
 | | Potent, Reversible MetAP2 Inhibitors via Fragment Based Drug Discovery | | Descriptor: | 1,2-ETHANEDIOL, 7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole, DIMETHYL SULFOXIDE, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2016-04-19 | | Release date: | 2016-05-25 | | Last modified: | 2016-06-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 2.
Bioorg.Med.Chem.Lett., 26, 2016
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5JI6
 | | Potent, Reversible MetAP2 Inhibitors via FBDD | | Descriptor: | 4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole, MANGANESE (II) ION, Methionine aminopeptidase 2, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2016-04-21 | | Release date: | 2016-05-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.
Bioorg.Med.Chem.Lett., 26, 2016
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6UBW
 | | MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody | | Descriptor: | CHLORIDE ION, Hepatocyte growth factor receptor, N-(6-{difluoro[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}imidazo[1,2-b]pyridazin-2-yl)cyclopropanecarboxamide | | Authors: | Hoffman, I.D, Lawson, J.D. | | Deposit date: | 2019-09-13 | | Release date: | 2020-02-12 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | MET Tyrosine Kinase Inhibition Enhances the Antitumor Efficacy of an HGF Antibody.
Mol.Cancer Ther., 16, 2017
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7UYF
 | | Human PRMT5:MEP50 structure with Fragment 4 and MTA Bound | | Descriptor: | 4-methyl-1,5-naphthyridin-2-amine, 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, ... | | Authors: | Gunn, R.J, Lawson, J.D, Smith, C.R. | | Deposit date: | 2022-05-06 | | Release date: | 2022-10-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits.
Rsc Med Chem, 13, 2022
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