5TZX
 
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3-chloro-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | | Descriptor: | (3-chloro-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone, MAGNESIUM ION, ZINC ION, ... | | Authors: | Xu, R, Aertgeerts, K. | | Deposit date: | 2016-11-22 | | Release date: | 2017-02-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
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4HTX
 | | Crystal structure of PDE2 catalytic domain in complex with BAY60-7550 | | Descriptor: | 2-(3,4-dimethoxybenzyl)-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Zhu, J, Huang, Q. | | Deposit date: | 2012-11-02 | | Release date: | 2013-08-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-ray Crystal Structure of Phosphodiesterase 2 in Complex with a Highly Selective, Nanomolar Inhibitor Reveals a Binding-Induced Pocket Important for Selectivity.
J.Am.Chem.Soc., 135, 2013
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5U7J
 | | PDE2 catalytic domain complexed with inhibitors | | Descriptor: | 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Pandit, J, Parris, K. | | Deposit date: | 2016-12-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
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6B98
 | | PDE2 in complex with compound 1 | | Descriptor: | 6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Lu, J. | | Deposit date: | 2017-10-10 | | Release date: | 2017-11-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | The identification of a novel lead class for phosphodiesterase 2 inhibition by fragment-based drug design.
Bioorg. Med. Chem. Lett., 27, 2017
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5U7I
 | | PDE2 catalytic domain complexed with inhibitors | | Descriptor: | 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Pandit, J. | | Deposit date: | 2016-12-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
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4HTZ
 | | Crystal structure of PDE2 catalytic domain in space group P1 | | Descriptor: | MAGNESIUM ION, ZINC ION, cGMP-dependent 3',5'-cyclic phosphodiesterase | | Authors: | Zhu, J, Huang, Q. | | Deposit date: | 2012-11-02 | | Release date: | 2013-08-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray Crystal Structure of Phosphodiesterase 2 in Complex with a Highly Selective, Nanomolar Inhibitor Reveals a Binding-Induced Pocket Important for Selectivity.
J.Am.Chem.Soc., 135, 2013
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5U7K
 | | PDE2 catalytic domain complexed with inhibitors | | Descriptor: | 3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Pandit, J, Parris, K. | | Deposit date: | 2016-12-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
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6BLF
 | | PDE2 complexed with 2-[6-fluoro-8-methylsulfonyl-9-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid | | Descriptor: | MAGNESIUM ION, ZINC ION, [(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid, ... | | Authors: | Su, H.P. | | Deposit date: | 2017-11-10 | | Release date: | 2018-11-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Hydrolase complex
To Be Published
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5XKM
 | | Crystal structure of human phosphodiesterase 2A in complex with 6-methyl-N-(1-(4-(trifluoromethoxy)phenyl)propyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Descriptor: | 6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Kondo, M, Snell, G, Lane, W. | | Deposit date: | 2017-05-08 | | Release date: | 2017-08-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Discovery of an Orally Bioavailable, Brain-Penetrating, in Vivo Active Phosphodiesterase 2A Inhibitor Lead Series for the Treatment of Cognitive Disorders.
J. Med. Chem., 60, 2017
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5VP0
 | | Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders | | Descriptor: | MAGNESIUM ION, N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide, ZINC ION, ... | | Authors: | Hoffman, I.D. | | Deposit date: | 2017-05-03 | | Release date: | 2017-08-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of Clinical Candidate N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915): A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders.
J. Med. Chem., 60, 2017
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6ZND
 | | [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors | | Descriptor: | MAGNESIUM ION, ZINC ION, [(3~{S})-3-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone, ... | | Authors: | Tresadern, G, Leonard, P.M. | | Deposit date: | 2020-07-06 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | [1,2,4]Triazolo[1,5- a ]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration.
J.Med.Chem., 63, 2020
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5TZC
 | | Crystal Structure of human PDE2a in complex with (5S)-1-[(3-bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | | Descriptor: | (3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone, MAGNESIUM ION, ZINC ION, ... | | Authors: | Xu, R, Aertgeerts, K. | | Deposit date: | 2016-11-21 | | Release date: | 2017-02-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders.
J. Med. Chem., 60, 2017
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5U7L
 | | PDE2 catalytic domain complexed with inhibitors | | Descriptor: | (3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Pandit, J, Parris, K. | | Deposit date: | 2016-12-12 | | Release date: | 2017-06-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
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4C1I
 | | Selective Inhibitors of PDE2, PDE9, and PDE10: Modulators of Activity of the Central Nervous System | | Descriptor: | (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol, CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, ... | | Authors: | Jorgensen, M, Kehler, J, Langgard, M, Svenstrup, N, Tagmose, L. | | Deposit date: | 2013-08-12 | | Release date: | 2014-08-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Chapter 4: Selective Inhibitors of Pde2, Pde9, and Pde10: Modulators of Activity of the Central Nervous System
To be Published
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3ITM
 | | Catalytic domain of hPDE2A | | Descriptor: | ZINC ION, cGMP-dependent 3',5'-cyclic phosphodiesterase | | Authors: | Pandit, J. | | Deposit date: | 2009-08-28 | | Release date: | 2009-10-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Mechanism for the allosteric regulation of phosphodiesterase 2A deduced from the X-ray structure of a near full-length construct.
Proc.Natl.Acad.Sci.USA, 106, 2009
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4D09
 | | PDE2a catalytic domain in complex with a brain penetrant inhibitor | | Descriptor: | CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, MAGNESIUM ION, ... | | Authors: | Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y. | | Deposit date: | 2014-04-24 | | Release date: | 2014-08-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.
Acs Med.Chem.Lett., 5, 2014
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3IBJ
 | | X-ray structure of PDE2A | | Descriptor: | MAGNESIUM ION, ZINC ION, cGMP-dependent 3',5'-cyclic phosphodiesterase | | Authors: | Pandit, J. | | Deposit date: | 2009-07-16 | | Release date: | 2009-10-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Mechanism for the allosteric regulation of phosphodiesterase 2A deduced from the X-ray structure of a near full-length construct.
Proc.Natl.Acad.Sci.USA, 106, 2009
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