5KRE
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![BU of 5kre by Molmil](/molmil-images/mine/5kre) | Covalent inhibitor of LYPLAL1 | Descriptor: | (2~{R})-2-phenylpiperidine-1-carbaldehyde, Lysophospholipase-like protein 1, NITRATE ION | Authors: | Pandit, J. | Deposit date: | 2016-07-07 | Release date: | 2016-07-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a Selective Covalent Inhibitor of Lysophospholipase-like 1 (LYPLAL1) as a Tool to Evaluate the Role of this Serine Hydrolase in Metabolism. Acs Chem.Biol., 11, 2016
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3CQU
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![BU of 3cqu by Molmil](/molmil-images/mine/3cqu) | Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor | Descriptor: | Glycogen synthase kinase-3 beta, N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, RAC-alpha serine/threonine-protein kinase | Authors: | Pandit, J. | Deposit date: | 2008-04-03 | Release date: | 2008-05-27 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Synthesis and structure based optimization of novel Akt inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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3CQW
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![BU of 3cqw by Molmil](/molmil-images/mine/3cqw) | Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor | Descriptor: | 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine, Glycogen synthase kinase-3 beta, MANGANESE (II) ION, ... | Authors: | Pandit, J. | Deposit date: | 2008-04-03 | Release date: | 2008-05-27 | Last modified: | 2021-10-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and structure based optimization of novel Akt inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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6AX1
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![BU of 6ax1 by Molmil](/molmil-images/mine/6ax1) | Structure of human monoacylglycerol lipase bound to a covalent inhibitor | Descriptor: | 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate, GLYCEROL, Monoglyceride lipase | Authors: | Pandit, J. | Deposit date: | 2017-09-06 | Release date: | 2017-12-27 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Azetidine and Piperidine Carbamates as Efficient, Covalent Inhibitors of Monoacylglycerol Lipase. J. Med. Chem., 60, 2017
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6BQ0
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![BU of 6bq0 by Molmil](/molmil-images/mine/6bq0) | Structure of human monoacylglycerol lipase bound to a covalent inhibitor | Descriptor: | 1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione, Monoglyceride lipase | Authors: | Pandit, J. | Deposit date: | 2017-11-27 | Release date: | 2018-03-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Trifluoromethyl Glycol Carbamates as Potent and Selective Covalent Monoacylglycerol Lipase (MAGL) Inhibitors for Treatment of Neuroinflammation. J. Med. Chem., 61, 2018
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5EWM
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![BU of 5ewm by Molmil](/molmil-images/mine/5ewm) | |
5EWL
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![BU of 5ewl by Molmil](/molmil-images/mine/5ewl) | |
5EWJ
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![BU of 5ewj by Molmil](/molmil-images/mine/5ewj) | |
3MVH
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![BU of 3mvh by Molmil](/molmil-images/mine/3mvh) | Crystal structure of Akt-1-inhibitor complexes | Descriptor: | GSK3-beta peptide, MANGANESE (II) ION, N-{[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl}-2,4-difluorobenzamide, ... | Authors: | Pandit, J. | Deposit date: | 2010-05-04 | Release date: | 2010-06-02 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Design of selective, ATP-competitive inhibitors of Akt. J.Med.Chem., 53, 2010
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3MV5
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![BU of 3mv5 by Molmil](/molmil-images/mine/3mv5) | Crystal structure of Akt-1-inhibitor complexes | Descriptor: | (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine, GSK3-beta peptide, MANGANESE (II) ION, ... | Authors: | Pandit, J. | Deposit date: | 2010-05-03 | Release date: | 2010-06-02 | Last modified: | 2021-10-06 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Design of selective, ATP-competitive inhibitors of Akt. J.Med.Chem., 53, 2010
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3MVJ
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![BU of 3mvj by Molmil](/molmil-images/mine/3mvj) | Human cyclic AMP-dependent protein kinase PKA inhibitor complex | Descriptor: | (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Pandit, J, Vajdos, F. | Deposit date: | 2010-05-04 | Release date: | 2010-06-02 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Design of selective, ATP-competitive inhibitors of Akt. J.Med.Chem., 53, 2010
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4X48
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![BU of 4x48 by Molmil](/molmil-images/mine/4x48) | Crystal structure of GluR2 ligand-binding core | Descriptor: | GLUTAMIC ACID, Glutamate receptor 2, N-{(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide, ... | Authors: | Pandit, J. | Deposit date: | 2014-12-02 | Release date: | 2015-05-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | The Discovery and Characterization of the alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptor Potentiator N-{(3S,4S)-4-[4-(5-Cyano-2-thienyl)phenoxy]tetrahydrofuran-3-yl}propane-2-sulfonamide (PF-04958242). J.Med.Chem., 58, 2015
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4JIB
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![BU of 4jib by Molmil](/molmil-images/mine/4jib) | Crystal structure of of PDE2-inhibitor complex | Descriptor: | 1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one, MAGNESIUM ION, ZINC ION, ... | Authors: | Pandit, J. | Deposit date: | 2013-03-05 | Release date: | 2013-05-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of potent, selective, bioavailable phosphodiesterase 2 (PDE2) inhibitors active in an osteoarthritis pain model, Part I: Transformation of selective pyrazolodiazepinone phosphodiesterase 4 (PDE4) inhibitors into selective PDE2 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4LZ7
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![BU of 4lz7 by Molmil](/molmil-images/mine/4lz7) | |
4LZ8
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![BU of 4lz8 by Molmil](/molmil-images/mine/4lz8) | |
4LZ5
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![BU of 4lz5 by Molmil](/molmil-images/mine/4lz5) | |
5U7L
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![BU of 5u7l by Molmil](/molmil-images/mine/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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5U7J
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![BU of 5u7j by Molmil](/molmil-images/mine/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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1YOU
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![BU of 1you by Molmil](/molmil-images/mine/1you) | Crystal structure of the catalytic domain of MMP-13 complexed with a potent pyrimidinetrione inhibitor | Descriptor: | 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE, CALCIUM ION, Collagenase 3, ... | Authors: | Pandit, J. | Deposit date: | 2005-01-28 | Release date: | 2005-03-15 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Potent pyrimidinetrione-based inhibitors of MMP-13 with enhanced selectivity over MMP-14. Bioorg.Med.Chem.Lett., 15, 2005
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2O8H
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![BU of 2o8h by Molmil](/molmil-images/mine/2o8h) | Crystal structure of the catalytic domain of rat phosphodiesterase 10A | Descriptor: | 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ... | Authors: | Pandit, J, Marr, E.S. | Deposit date: | 2006-12-12 | Release date: | 2007-01-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors J.Med.Chem., 50, 2007
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5U7I
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![BU of 5u7i by Molmil](/molmil-images/mine/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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2OVY
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![BU of 2ovy by Molmil](/molmil-images/mine/2ovy) | Crystal structure of the catalytic domain of rat phosphodiesterase 10A | Descriptor: | 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-1-YL]QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ... | Authors: | Pandit, J, Marr, E.S. | Deposit date: | 2007-02-15 | Release date: | 2007-03-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors J.Med.Chem., 50, 2007
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5U7D
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![BU of 5u7d by Molmil](/molmil-images/mine/5u7d) | PDE2 catalytic domain complexed with inhibitors | 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: | Pandit, J, Parris, K. | Deposit date: | 2016-12-12 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.75 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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5U7K
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![BU of 5u7k by Molmil](/molmil-images/mine/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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2OVV
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![BU of 2ovv by Molmil](/molmil-images/mine/2ovv) | Crystal structure of the catalytic domain of rat phosphodiesterase 10A | Descriptor: | 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ... | Authors: | Pandit, J, Marr, E.S. | Deposit date: | 2007-02-15 | Release date: | 2007-03-06 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors J.Med.Chem., 50, 2007
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