2RL5
 
 | | Crystal structure of the VEGFR2 kinase domain in complex with a 2,3-dihydro-1,4-benzoxazine inhibitor | | Descriptor: | N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Zhao, H. | | Deposit date: | 2007-10-18 | | Release date: | 2008-04-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Novel 2,3-dihydro-1,4-benzoxazines as potent and orally bioavailable inhibitors of tumor-driven angiogenesis.
J.Med.Chem., 51, 2008
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3CP9
 | | Crystal structure of the VEGFR2 kinase domain in complex with a pyridone inhibitor | | Descriptor: | 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2008-03-31 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Aryl Aminoquinazoline Pyridones as Potent, Selective, and Orally Efficacious Inhibitors of Receptor Tyrosine Kinase c-Kit.
J.Med.Chem., 51, 2008
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3CPB
 | | Crystal structure of the VEGFR2 kinase domain in complex with a bisamide inhibitor | | Descriptor: | N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2008-03-31 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Aryl Aminoquinazoline Pyridones as Potent, Selective, and Orally Efficacious Inhibitors of Receptor Tyrosine Kinase c-Kit.
J.Med.Chem., 51, 2008
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5I3V
 | | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | | Descriptor: | (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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5I3X
 | | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2016-02-11 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
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8VEW
 | | Crystal structure of PRMT5:MEP50 in complex with MTA and oxamide compound 24 | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, 5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide, CHLORIDE ION, ... | | Authors: | Whittington, D.A. | | Deposit date: | 2023-12-20 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers.
J.Med.Chem., 67, 2024
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8VEO
 | | Crystal structure of PRMT5:MEP50 in complex with MTA | | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Whittington, D.A. | | Deposit date: | 2023-12-20 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers.
J.Med.Chem., 67, 2024
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8VEX
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8VEY
 | | Crystal structure of PRMT5:MEP50 in complex with MTA and TNG908 | | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, ... | | Authors: | Whittington, D.A. | | Deposit date: | 2023-12-20 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers.
J.Med.Chem., 67, 2024
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8VET
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8VEU
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3IDP
 | | B-Raf V600E kinase domain in complex with an aminoisoquinoline inhibitor | | Descriptor: | B-Raf proto-oncogene serine/threonine-protein kinase, N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine | | Authors: | Whittington, D.A, Epstein, L.F. | | Deposit date: | 2009-07-21 | | Release date: | 2009-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Selective inhibitors of the mutant B-raf pathway: discovery of a potent and orally bioavailable aminoisoquinoline.
J.Med.Chem., 52, 2009
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4RCE
 | | Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2 | | Descriptor: | (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, IODIDE ION | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2014-09-15 | | Release date: | 2014-12-24 | | Last modified: | 2015-01-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4RCD
 | | Crystal structure of BACE1 in complex with a 2-aminooxazoline 4-azaxanthene inhibitor | | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2014-09-15 | | Release date: | 2015-01-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibitors of beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1): Identification of (S)-7-(2-Fluoropyridin-3-yl)-3-((3-methyloxetan-3-yl)ethynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazol]-2'-amine (AMG-8718).
J.Med.Chem., 57, 2014
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4RCF
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 4-fluoroxanthene inhibitor 49 | | Descriptor: | (4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2014-09-15 | | Release date: | 2014-12-24 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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6WNY
 | | Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15 | | Descriptor: | 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile, Beta-secretase 1, IODIDE ION | | Authors: | Whittington, D.A. | | Deposit date: | 2020-04-23 | | Release date: | 2020-06-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | The development of a structurally distinct series of BACE1 inhibitors via the (Z)-fluoro-olefin amide bioisosteric replacement.
Bioorg.Med.Chem.Lett., 30, 2020
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5EYC
 | | Crystal structure of c-Met in complex with naphthyridinone inhibitor 5 | | Descriptor: | 6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one, Hepatocyte growth factor receptor | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2015-11-24 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of (R)-6-(1-(8-Fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6H)-one (AMG 337), a Potent and Selective Inhibitor of MET with High Unbound Target Coverage and Robust In Vivo Antitumor Activity.
J.Med.Chem., 59, 2016
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5EYD
 | | Crystal structure of c-Met in complex with AMG 337 | | Descriptor: | 6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one, Hepatocyte growth factor receptor | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2015-11-24 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of (R)-6-(1-(8-Fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6H)-one (AMG 337), a Potent and Selective Inhibitor of MET with High Unbound Target Coverage and Robust In Vivo Antitumor Activity.
J.Med.Chem., 59, 2016
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3B8Q
 | | Crystal structure of the VEGFR2 kinase domain in complex with a naphthamide inhibitor | | Descriptor: | N-(4-chlorophenyl)-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Gu, Y, Zhao, H. | | Deposit date: | 2007-11-01 | | Release date: | 2008-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Naphthamides as Novel and Potent Vascular Endothelial Growth Factor
Receptor Tyrosine Kinase Inhibitors: Design, Synthesis and Evaluation
J.Med.Chem., 51, 2008
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5EDS
 | | Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5 | | Descriptor: | 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2015-10-21 | | Release date: | 2015-12-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives AM-8508 and AM-9635 as Potent and Selective PI3K delta Inhibitors.
J.Med.Chem., 59, 2016
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3BE2
 | | Crystal structure of the VEGFR2 kinase domain in complex with a benzamide inhibitor | | Descriptor: | N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Kim, J.L, Long, A.M, Gu, Y, Rose, P, Zhao, H. | | Deposit date: | 2007-11-16 | | Release date: | 2008-04-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Naphthamides as novel and potent vascular endothelial growth factor receptor tyrosine kinase inhibitors: design, synthesis, and evaluation.
J.Med.Chem., 51, 2008
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5FD2
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3B8R
 | | Crystal structure of the VEGFR2 kinase domain in complex with a naphthamide inhibitor | | Descriptor: | 1,2-ETHANEDIOL, N-cyclopropyl-6-[(6,7-dimethoxyquinolin-4-yl)oxy]naphthalene-1-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Gu, Y, Zhao, H. | | Deposit date: | 2007-11-01 | | Release date: | 2008-04-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Evaluation of a Series of Naphthamides as Potent, Orally Active Vascular
Endothelial Growth Factor Receptor-2 Tyrosine Kinase Inhibitors
J.Med.Chem., 51, 2008
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3CPC
 | | Crystal structure of the VEGFR2 kinase domain in complex with a pyridone inhibitor | | Descriptor: | 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2008-03-31 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Aryl Aminoquinazoline Pyridones as Potent, Selective, and Orally Efficacious Inhibitors of Receptor Tyrosine Kinase c-Kit.
J.Med.Chem., 51, 2008
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3QAQ
 | | Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1 | | Descriptor: | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2011-01-11 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of triazine-benzimidazoles as selective inhibitors of mTOR.
Bioorg.Med.Chem.Lett., 21, 2011
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