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PDB: 75 件
4GE7
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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
4GE4
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BU of 4ge4 by Molmil
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
4GDY
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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
4GE9
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BU of 4ge9 by Molmil
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
2OVY
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BU of 2ovy by Molmil
Crystal structure of the catalytic domain of rat phosphodiesterase 10A
分子名称: 6,7-DIMETHOXY-4-[(3R)-3-(QUINOXALIN-2-YLOXY)PYRROLIDIN-1-YL]QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ...
著者Pandit, J, Marr, E.S.
登録日2007-02-15
公開日2007-03-06
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors
J.Med.Chem., 50, 2007
2OVV
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BU of 2ovv by Molmil
Crystal structure of the catalytic domain of rat phosphodiesterase 10A
分子名称: 6,7-DIMETHOXY-4-[(3R)-3-(2-NAPHTHYLOXY)PYRROLIDIN-1-YL]QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ...
著者Pandit, J, Marr, E.S.
登録日2007-02-15
公開日2007-03-06
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors
J.Med.Chem., 50, 2007
2O8H
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BU of 2o8h by Molmil
Crystal structure of the catalytic domain of rat phosphodiesterase 10A
分子名称: 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE, MAGNESIUM ION, Phosphodiesterase-10A, ...
著者Pandit, J, Marr, E.S.
登録日2006-12-12
公開日2007-01-09
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a series of 6,7-dimethoxy-4-pyrrolidylquinazoline PDE10A inhibitors
J.Med.Chem., 50, 2007
5U7L
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BU of 5u7l by Molmil
PDE2 catalytic domain complexed with inhibitors
分子名称: (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, ...
著者Pandit, J, Parris, K.
登録日2016-12-12
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.38 Å)
主引用文献Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5U7J
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BU of 5u7j by Molmil
PDE2 catalytic domain complexed with inhibitors
分子名称: 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine, MAGNESIUM ION, ZINC ION, ...
著者Pandit, J, Parris, K.
登録日2016-12-12
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5U7K
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BU of 5u7k by Molmil
PDE2 catalytic domain complexed with inhibitors
分子名称: 3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine, CHLORIDE ION, MAGNESIUM ION, ...
著者Pandit, J, Parris, K.
登録日2016-12-12
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5U7I
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BU of 5u7i by Molmil
PDE2 catalytic domain complexed with inhibitors
分子名称: 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine, MAGNESIUM ION, ZINC ION, ...
著者Pandit, J.
登録日2016-12-12
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
5U7D
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BU of 5u7d by Molmil
PDE2 catalytic domain complexed with inhibitors
分子名称: 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, ...
著者Pandit, J, Parris, K.
登録日2016-12-12
公開日2017-06-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor.
J. Med. Chem., 60, 2017
3HQY
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BU of 3hqy by Molmil
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
3ITM
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BU of 3itm by Molmil
Catalytic domain of hPDE2A
分子名称: ZINC ION, cGMP-dependent 3',5'-cyclic phosphodiesterase
著者Pandit, J.
登録日2009-08-28
公開日2009-10-27
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献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
3IBJ
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BU of 3ibj by Molmil
X-ray structure of PDE2A
分子名称: MAGNESIUM ION, ZINC ION, cGMP-dependent 3',5'-cyclic phosphodiesterase
著者Pandit, J.
登録日2009-07-16
公開日2009-10-27
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3.02 Å)
主引用文献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
3IG7
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BU of 3ig7 by Molmil
Novel CDK-5 inhibitors - crystal structure of inhibitor EFP with CDK-2
分子名称: Cell division protein kinase 2, N-{1-[cis-3-(acetylamino)cyclobutyl]-1H-imidazol-4-yl}-2-(4-methoxyphenyl)acetamide
著者Pandit, J.
登録日2009-07-27
公開日2009-09-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Potent and cellularly active 4-aminoimidazole inhibitors of cyclin-dependent kinase 5/p25 for the treatment of Alzheimer's disease.
Bioorg.Med.Chem.Lett., 19, 2009
3ITU
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BU of 3itu by Molmil
hPDE2A catalytic domain complexed with IBMX
分子名称: 3-ISOBUTYL-1-METHYLXANTHINE, MAGNESIUM ION, ZINC ION, ...
著者Pandit, J.
登録日2009-08-28
公開日2009-10-27
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献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
3IGG
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BU of 3igg by Molmil
Novel CDK-5 inhibitors - crystal structure of inhibitor EFQ with CDK-2
分子名称: Cell division protein kinase 2, N-[1-(cis-3-hydroxycyclobutyl)-1H-imidazol-4-yl]-2-(4-methoxyphenyl)acetamide
著者Pandit, J.
登録日2009-07-27
公開日2009-09-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Potent and cellularly active 4-aminoimidazole inhibitors of cyclin-dependent kinase 5/p25 for the treatment of Alzheimer's disease.
Bioorg.Med.Chem.Lett., 19, 2009
3HQZ
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BU of 3hqz by Molmil
Discovery of novel inhibitors of PDE10A
分子名称: 2-{[4-(4-pyridin-4-yl-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 (1.7 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
3HQW
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BU of 3hqw by Molmil
Discovery of novel inhibitors of PDE10A
分子名称: 4,5-bis(4-methoxyphenyl)-2-thiophen-2-yl-1H-imidazole, MAGNESIUM ION, ZINC 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 (1.7 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
3HR1
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BU of 3hr1 by Molmil
Discovery of novel inhibitors of PDE10A
分子名称: 2-{[4-(1-methyl-4-pyridin-4-yl-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 (1.53 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
5WBP
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BU of 5wbp by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 3-(trifluoromethyl)quinoxalin-2(1H)-one, GLYCEROL, 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 (2.74 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBM
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BU of 5wbm by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: Ketohexokinase, SULFATE ION, [(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
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 (2.16 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBR
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Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ...
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 (2.58 Å)
主引用文献Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK).
J. Med. Chem., 60, 2017
5WBQ
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BU of 5wbq by Molmil
Structure of human Ketohexokinase complexed with hits from fragment screening
分子名称: 2-ethyl-7-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile, CHLORIDE ION, 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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