3CQU
 
 | | Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor | | 分子名称: | 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 | | 著者 | Pandit, J. | | 登録日 | 2008-04-03 | | 公開日 | 2008-05-27 | | 最終更新日 | 2021-10-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Synthesis and structure based optimization of novel Akt inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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5WBP
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3CQW
 | | Crystal Structure of Akt-1 complexed with substrate peptide and inhibitor | | 分子名称: | 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, ... | | 著者 | Pandit, J. | | 登録日 | 2008-04-03 | | 公開日 | 2008-05-27 | | 最終更新日 | 2021-10-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Synthesis and structure based optimization of novel Akt inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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4JIB
 | | Crystal structure of of PDE2-inhibitor complex | | 分子名称: | 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, ... | | 著者 | Pandit, J. | | 登録日 | 2013-03-05 | | 公開日 | 2013-05-01 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | 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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5KRE
 | | Covalent inhibitor of LYPLAL1 | | 分子名称: | (2~{R})-2-phenylpiperidine-1-carbaldehyde, Lysophospholipase-like protein 1, NITRATE ION | | 著者 | Pandit, J. | | 登録日 | 2016-07-07 | | 公開日 | 2016-07-20 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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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4GE7
 | | Kynurenine Aminotransferase II Inhibitors | | 分子名称: | (5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | | 著者 | Pandit, J. | | 登録日 | 2012-08-01 | | 公開日 | 2012-11-07 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.
ACS Med Chem Lett, 4, 2013
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4GE4
 | | Kynurenine Aminotransferase II Inhibitors | | 分子名称: | (5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | | 著者 | Pandit, J. | | 登録日 | 2012-08-01 | | 公開日 | 2012-11-07 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | | 主引用文献 | Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.
ACS Med Chem Lett, 4, 2013
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4GDY
 | | Kynurenine Aminotransferase II inhibitors | | 分子名称: | (5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | | 著者 | Pandit, J. | | 登録日 | 2012-08-01 | | 公開日 | 2012-08-29 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | | 主引用文献 | Discovery of Hydroxamate Bioisosteres as KATII Inhibitors with Improved Oral Bioavailability and Pharmacokinetics
MEDCHEMCOMM, 2012
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4GE9
 | | Kynurenine Aminotransferase II Inhibitors | | 分子名称: | (4-{[(6-benzyl-1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial | | 著者 | Pandit, J. | | 登録日 | 2012-08-01 | | 公開日 | 2012-11-07 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | | 主引用文献 | Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.
ACS Med Chem Lett, 4, 2013
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3HQY
 | | Discovery of novel inhibitors of PDE10A | | 分子名称: | 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline, MAGNESIUM ION, SULFATE ION, ... | | 著者 | Pandit, J, Marr, E.S. | | 登録日 | 2009-06-08 | | 公開日 | 2009-08-04 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia
J.Med.Chem., 52, 2009
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4GEB
 | | Kynurenine Aminotransferase II Inhibitors | | 分子名称: | (5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial, ... | | 著者 | Pandit, J. | | 登録日 | 2012-08-01 | | 公開日 | 2013-03-20 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | PF-04859989 as a template for structure-based drug design: identification of new pyrazole series of irreversible KAT II inhibitors with improved lipophilic efficiency.
Bioorg.Med.Chem.Lett., 23, 2013
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6AX1
 | | Structure of human monoacylglycerol lipase bound to a covalent inhibitor | | 分子名称: | 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate, GLYCEROL, Monoglyceride lipase | | 著者 | Pandit, J. | | 登録日 | 2017-09-06 | | 公開日 | 2017-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Azetidine and Piperidine Carbamates as Efficient, Covalent Inhibitors of Monoacylglycerol Lipase.
J. Med. Chem., 60, 2017
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6BQ0
 | | Structure of human monoacylglycerol lipase bound to a covalent inhibitor | | 分子名称: | 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 | | 著者 | Pandit, J. | | 登録日 | 2017-11-27 | | 公開日 | 2018-03-14 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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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1YOU
 | | Crystal structure of the catalytic domain of MMP-13 complexed with a potent pyrimidinetrione inhibitor | | 分子名称: | 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE, CALCIUM ION, Collagenase 3, ... | | 著者 | Pandit, J. | | 登録日 | 2005-01-28 | | 公開日 | 2005-03-15 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Potent pyrimidinetrione-based inhibitors of MMP-13 with enhanced selectivity over MMP-14.
Bioorg.Med.Chem.Lett., 15, 2005
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5EWM
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5EWL
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5EWJ
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1EZF
 | | CRYSTAL STRUCTURE OF HUMAN SQUALENE SYNTHASE | | 分子名称: | FARNESYL-DIPHOSPHATE FARNESYLTRANSFERASE, N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID | | 著者 | Pandit, J, Danley, D.E, Schulte, G.K, Mazzalupo, S.M, Pauly, T.A, Hayward, C.M, Hamanaka, E.S, Thompson, J.F, Harwood, H.J. | | 登録日 | 2000-05-10 | | 公開日 | 2000-10-18 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Crystal structure of human squalene synthase. A key enzyme in cholesterol biosynthesis.
J.Biol.Chem., 275, 2000
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5WBO
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5WBZ
 | | Structure of human Ketohexokinase complexed with hits from fragment screening | | 分子名称: | 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, Ketohexokinase, ... | | 著者 | Pandit, J. | | 登録日 | 2017-06-29 | | 公開日 | 2017-09-13 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
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3MV5
 | | Crystal structure of Akt-1-inhibitor complexes | | 分子名称: | (3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine, GSK3-beta peptide, MANGANESE (II) ION, ... | | 著者 | Pandit, J. | | 登録日 | 2010-05-03 | | 公開日 | 2010-06-02 | | 最終更新日 | 2021-10-06 | | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | | 主引用文献 | Design of selective, ATP-competitive inhibitors of Akt.
J.Med.Chem., 53, 2010
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3MVJ
 | | Human cyclic AMP-dependent protein kinase PKA inhibitor complex | | 分子名称: | (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 | | 著者 | Pandit, J, Vajdos, F. | | 登録日 | 2010-05-04 | | 公開日 | 2010-06-02 | | 最終更新日 | 2017-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | Design of selective, ATP-competitive inhibitors of Akt.
J.Med.Chem., 53, 2010
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3MVH
 | | Crystal structure of Akt-1-inhibitor complexes | | 分子名称: | 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, ... | | 著者 | Pandit, J. | | 登録日 | 2010-05-04 | | 公開日 | 2010-06-02 | | 最終更新日 | 2021-10-06 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Design of selective, ATP-competitive inhibitors of Akt.
J.Med.Chem., 53, 2010
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5WBQ
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5WBM
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