7VDQ
 
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 7 | | Descriptor: | 2-[[7-[[2-fluoranyl-4-[3-(hydroxymethyl)pyrazol-1-yl]phenyl]amino]-1,6-naphthyridin-2-yl]-(1-methylpiperidin-4-yl)amino]ethanoic acid, Cyclin-dependent kinase 5 activator 1, p25, ... | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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7VDS
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 24 | | Descriptor: | 1,2-ETHANEDIOL, 5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile, CHLORIDE ION, ... | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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7VDR
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 13 | | Descriptor: | (1R)-1-[7-[(2-fluoranyl-4-pyrazol-1-yl-phenyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol, 1,2-ETHANEDIOL, Cyclin-dependent kinase 5 activator 1, ... | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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7VDP
 | | The structure of cyclin-dependent kinase 5 (CDK5) in complex with p25 and Compound 1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Cyclin-dependent kinase 5 activator 1, ... | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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7VDU
 | | The structure of cyclin-dependent kinase 2 (CDK2) in complex with Compound 1 | | Descriptor: | Cyclin-dependent kinase 2, [1-[3-fluoranyl-4-[(2-piperidin-4-yloxy-1,6-naphthyridin-7-yl)amino]phenyl]pyrazol-3-yl]methanol | | Authors: | Malojcic, G, Clugston, S.L, Daniels, M, Harmange, J.C, Ledeborer, M. | | Deposit date: | 2021-09-07 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery and Optimization of Highly Selective Inhibitors of CDK5.
J.Med.Chem., 65, 2022
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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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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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4X2I
 | | Discovery of benzotriazolo diazepines as orally-active inhibitors of BET bromodomains: Crystal structure of BRD4 with CPI-13 | | Descriptor: | (4R)-6-(4-chlorophenyl)-1,4-dimethyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Bellon, S.F, Jayaram, H, Poy, F. | | Deposit date: | 2014-11-26 | | Release date: | 2015-11-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Discovery of Benzotriazolo[4,3-d][1,4]diazepines as Orally Active Inhibitors of BET Bromodomains.
Acs Med.Chem.Lett., 7, 2016
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4LRG
 | | Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide | | Descriptor: | 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide, Bromodomain-containing protein 4 | | Authors: | Ravichandran, S, Jayaram, H, Poy, F, Gehling, V, Hewitt, M, Vaswani, R, Leblanc, Y, Cote, A, Nasveschuk, C, Taylor, A, Harmange, J.-C, Audia, J, Pardo, E, Joshi, S, Sandy, P, Mertz, J, Sims, R, Bergeron, L, Bryant, B, Yellapuntala, S, Nandana, B.S, Birudukota, S, Albrecht, B, Bellon, S. | | Deposit date: | 2013-07-19 | | Release date: | 2013-08-07 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.
ACS Med Chem Lett, 4, 2013
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4LR6
 | | Structure of BRD4 bromodomain 1 with a 3-methyl-4-phenylisoxazol-5-amine fragment | | Descriptor: | 3-methyl-4-phenyl-1,2-oxazol-5-amine, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Jayaram, H, Poy, F, Gehling, V, Hewitt, M, Vaswani, R, Leblanc, Y, Cote, A, Nasveschuk, C, Taylor, A, Harmange, J.-C, Audia, J, Pardo, E, Joshi, S, Sandy, P, Mertz, J, Sims, R, Bergeron, L, Bryant, B, Ravichandran, S, Yellapuntala, S, Nandana, B.S, Birudukota, S, Albrecht, B, Bellon, S. | | Deposit date: | 2013-07-19 | | Release date: | 2013-08-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.
ACS Med Chem Lett, 4, 2013
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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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3CD8
 | | X-ray Structure of c-Met with triazolopyridazine Inhibitor. | | Descriptor: | 7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline, Hepatocyte growth factor receptor | | Authors: | Bellon, S.F, Albrecht, B.K, Harmange, J.-C, Bauer, D, Choquette, D, Dussault, I. | | Deposit date: | 2008-02-26 | | Release date: | 2008-04-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and Optimization of Triazolopyridazines as Potent and Selective Inhibitors of the c-Met Kinase.
J.Med.Chem., 51, 2008
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3CCN
 | | X-ray structure of c-Met with triazolopyridazine inhibitor. | | Descriptor: | 4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol, Hepatocyte growth factor receptor | | Authors: | Abrecht, B.K, Harmange, J.-C, Bauer, D, Dussault, I, long, A, Bellon, S.F. | | Deposit date: | 2008-02-26 | | Release date: | 2008-04-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Optimization of Triazolopyridazines as Potent and Selective Inhibitors of the c-Met Kinase.
J.Med.Chem., 51, 2008
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3I5N
 | | Crystal structure of c-Met with triazolopyridazine inhibitor 13 | | Descriptor: | 7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine, Hepatocyte growth factor receptor | | Authors: | Bellon, S.F, Whittington, D.A, Long, A.M, Boezio, A.A. | | Deposit date: | 2009-07-06 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and optimization of potent and selective triazolopyridazine series of c-Met inhibitors
Bioorg.Med.Chem.Lett., 19, 2009
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5HLS
 | | Crystal structure of the first bromodomain of human BRD4 bound to CPI-0610 | | Descriptor: | Bromodomain-containing protein 4, CPI-0610 | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-01-15 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.182 Å) | | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials.
J.Med.Chem., 59, 2016
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5HM0
 | | Crystal structure of the first bromodomain of human BRD4 bound to benzoisoxazoloazepine 3 | | Descriptor: | 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine, Bromodomain-containing protein 4 | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-01-15 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.395 Å) | | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials.
J.Med.Chem., 59, 2016
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5V9P
 | | Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A | | Descriptor: | Lysine-specific demethylase 5A, NICKEL (II) ION, SULFATE ION, ... | | Authors: | Kiefer, J.R, Liang, J, Vinogradova, M. | | Deposit date: | 2017-03-23 | | Release date: | 2017-05-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5V9T
 | | Crystal structure of selective pyrrolidine amide KDM5a inhibitor N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide (compound 48) | | Descriptor: | Lysine-specific demethylase 5A, N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide, NICKEL (II) ION, ... | | Authors: | Kiefer, J.R, Liang, J, Vinogradova, M. | | Deposit date: | 2017-03-23 | | Release date: | 2017-05-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | From a novel HTS hit to potent, selective, and orally bioavailable KDM5 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5KR7
 | | KDM4C bound to pyrazolo-pyrimidine scaffold | | Descriptor: | 6-ethyl-2,5-dimethyl-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile, CHLORIDE ION, FE (II) ION, ... | | Authors: | Bellon, S.F, Poy, F, Setser, J.W. | | Deposit date: | 2016-07-07 | | Release date: | 2016-08-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification of potent, selective KDM5 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5K4L
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5LS6
 | | Structure of Human Polycomb Repressive Complex 2 (PRC2) with inhibitor | | Descriptor: | 1-[(1~{R})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-yl]ethyl]-~{N}-[(4-methoxy-6-methyl-2-oxidanylidene-3~{H}-pyridin-3-yl)methyl]-2-methyl-indole-3-carboxamide, Histone-lysine N-methyltransferase EZH2,Histone-lysine N-methyltransferase EZH2,Histone-lysine N-methyltransferase EZH2, Jarid2 K116me3, ... | | Authors: | Zhang, Y, Justin, N, Chen, S, Wilson, J, Gamblin, S. | | Deposit date: | 2016-08-22 | | Release date: | 2017-02-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.47 Å) | | Cite: | Identification of (R)-N-((4-Methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1-(1-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)ethyl)-1H-indole-3-carboxamide (CPI-1205), a Potent and Selective Inhibitor of Histone Methyltransferase EZH2, Suitable for Phase I Clinical Trials for B-Cell Lymphomas.
J. Med. Chem., 59, 2016
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2QU6
 | | Crystal structure of the VEGFR2 kinase domain in complex with a benzoxazole inhibitor | | Descriptor: | 4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide, SULFATE ION, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Kim, J.L, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2007-08-03 | | Release date: | 2007-09-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, Synthesis, and Evaluation of Orally Active Benzimidazoles and Benzoxazoles as Vascular Endothelial Growth Factor-2 Receptor Tyrosine Kinase Inhibitors.
J.Med.Chem., 50, 2007
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2QU5
 | | Crystal structure of the VEGFR2 kinase domain in complex with a benzimidazole inhibitor | | Descriptor: | 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Kim, J.L, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2007-08-03 | | Release date: | 2007-09-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Design, Synthesis, and Evaluation of Orally Active Benzimidazoles and Benzoxazoles as Vascular Endothelial Growth Factor-2 Receptor Tyrosine Kinase Inhibitors.
J.Med.Chem., 50, 2007
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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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3QAR
 | | Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 32 | | Descriptor: | 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 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 (2.65 Å) | | Cite: | Discovery of triazine-benzimidazoles as selective inhibitors of mTOR.
Bioorg.Med.Chem.Lett., 21, 2011
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