3UE8
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![BU of 3ue8 by Molmil](/molmil-images/mine/3ue8) | Kynurenine Aminotransferase II Inhibitors | 分子名称: | (5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate, CHLORIDE ION, Kynurenine/alpha-aminoadipate aminotransferase, ... | 著者 | Dounay, A.B, Anderson, M, Bechle, B.M, Campbell, B.M, Claffey, M.M, Evdokimov, A, Edelweiss, E, Fonseca, K.R, Gan, X, Ghosh, S, Hayward, M.M, Horner, W, Kim, J.Y, McAllister, L.A, Pandit, J, Paradis, V, Parikh, V.D, Reese, M.R, Rong, S.B, Salafia, M.A, Schuyten, K, Strick, C.A, Tuttle, J.B, Valentine, J, Wang, H, Zawadzke, L.E, Verhoest, P.R. | 登録日 | 2011-10-28 | 公開日 | 2012-02-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3.22 Å) | 主引用文献 | Discovery of Brain-Penetrant, Irreversible Kynurenine Aminotransferase II Inhibitors for Schizophrenia. ACS Med Chem Lett, 3, 2012
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3HQY
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![BU of 3hqy by Molmil](/molmil-images/mine/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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3HQZ
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![BU of 3hqz by Molmil](/molmil-images/mine/3hqz) | 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
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3HQW
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![BU of 3hqw by Molmil](/molmil-images/mine/3hqw) | 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
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3HR1
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![BU of 3hr1 by Molmil](/molmil-images/mine/3hr1) | 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
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3JSI
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![BU of 3jsi by Molmil](/molmil-images/mine/3jsi) | Human phosphodiesterase 9 in complex with inhibitor | 分子名称: | 6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | 著者 | Liu, S. | 登録日 | 2009-09-10 | 公開日 | 2009-12-01 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | 主引用文献 | Identification of a Brain Penetrant PDE9A Inhibitor Utilizing Prospective Design and Chemical Enablement as a Rapid Lead Optimization Strategy. J.Med.Chem., 52, 2009
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3JSW
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![BU of 3jsw by Molmil](/molmil-images/mine/3jsw) | Human PDE9 in complex with selective inhibitor | 分子名称: | 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | 著者 | Liu, S. | 登録日 | 2009-09-11 | 公開日 | 2009-12-01 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Identification of a Brain Penetrant PDE9A Inhibitor Utilizing Prospective Design and Chemical Enablement as a Rapid Lead Optimization Strategy. J.Med.Chem., 52, 2009
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4GDY
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![BU of 4gdy by Molmil](/molmil-images/mine/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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4W8D
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![BU of 4w8d by Molmil](/molmil-images/mine/4w8d) | Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589). | 分子名称: | 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine, Serine/threonine-protein kinase 24 36 kDa subunit | 著者 | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | 登録日 | 2014-08-24 | 公開日 | 2015-03-18 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor. J.Med.Chem., 58, 2015
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4W8E
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![BU of 4w8e by Molmil](/molmil-images/mine/4w8e) | Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342) | 分子名称: | 3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Serine/threonine-protein kinase 24 36 kDa subunit | 著者 | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | 登録日 | 2014-08-24 | 公開日 | 2015-03-18 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor. J.Med.Chem., 58, 2015
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4U8Z
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![BU of 4u8z by Molmil](/molmil-images/mine/4u8z) | Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06447475) | 分子名称: | 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, MANGANESE (II) ION, Serine/threonine-protein kinase 24 | 著者 | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | 登録日 | 2014-08-05 | 公開日 | 2015-03-18 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor. J.Med.Chem., 58, 2015
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8V4U
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![BU of 8v4u by Molmil](/molmil-images/mine/8v4u) | |
4PY1
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![BU of 4py1 by Molmil](/molmil-images/mine/4py1) | Crystal structure of Tyk2 in complex with compound 15, 6-((2,5-dimethoxyphenyl)thio)-3-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine | 分子名称: | 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine, Non-receptor tyrosine-protein kinase TYK2 | 著者 | Han, S, Knafels, J.D. | 登録日 | 2014-03-25 | 公開日 | 2014-09-03 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | Kinase domain inhibition of leucine rich repeat kinase 2 (LRRK2) using a [1,2,4]triazolo[4,3-b]pyridazine scaffold. Bioorg.Med.Chem.Lett., 24, 2014
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4E90
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![BU of 4e90 by Molmil](/molmil-images/mine/4e90) | Human phosphodiesterase 9 in complex with inhibitors | 分子名称: | 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | 著者 | Liu, S. | 登録日 | 2012-03-20 | 公開日 | 2013-02-27 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors. J.Med.Chem., 55, 2012
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7RFR
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![BU of 7rfr by Molmil](/molmil-images/mine/7rfr) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | 著者 | Gajiwala, K.S, Ferre, R.A, Liu, W, Stewart, A.E. | 登録日 | 2021-07-14 | 公開日 | 2021-11-10 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.626 Å) | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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7RFU
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![BU of 7rfu by Molmil](/molmil-images/mine/7rfu) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | 著者 | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | 登録日 | 2021-07-14 | 公開日 | 2021-11-10 | 最終更新日 | 2022-01-05 | 実験手法 | X-RAY DIFFRACTION (2.498 Å) | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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7RFW
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![BU of 7rfw by Molmil](/molmil-images/mine/7rfw) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | 著者 | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | 登録日 | 2021-07-14 | 公開日 | 2021-11-10 | 最終更新日 | 2022-01-05 | 実験手法 | X-RAY DIFFRACTION (1.729 Å) | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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7RFS
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![BU of 7rfs by Molmil](/molmil-images/mine/7rfs) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | 著者 | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | 登録日 | 2021-07-14 | 公開日 | 2021-11-10 | 最終更新日 | 2022-01-05 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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5U7J
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![BU of 5u7j by Molmil](/molmil-images/mine/5u7j) | 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
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5U7D
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![BU of 5u7d by Molmil](/molmil-images/mine/5u7d) | 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
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5U7I
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![BU of 5u7i by Molmil](/molmil-images/mine/5u7i) | 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
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5U7L
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![BU of 5u7l by Molmil](/molmil-images/mine/5u7l) | 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
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5U7K
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![BU of 5u7k by Molmil](/molmil-images/mine/5u7k) | 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
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4GEB
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![BU of 4geb by Molmil](/molmil-images/mine/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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4G2L
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![BU of 4g2l by Molmil](/molmil-images/mine/4g2l) | Human PDE9 in complex with selective compound | 分子名称: | 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | 著者 | Liu, S. | 登録日 | 2012-07-12 | 公開日 | 2013-05-29 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors. J.Med.Chem., 55, 2012
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