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3L17
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Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer
分子名称: 4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M, Wiesmann, C.
登録日2009-12-10
公開日2010-02-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
6G1W
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Crystal structure of Torpedo Californica acetylcholinesterase in complex with 2-{1-[2-(6-Chloro-1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1H-1,2,3-triazol-4-yl}-N-[4-(hydroxy)-3-methoxybenzyl]acetamide
分子名称: 2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-triazol-4-yl]-~{N}-[(3-methoxy-4-oxidanyl-phenyl)methyl]ethanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ...
著者Coquelle, N, Colletier, J.P.
登録日2018-03-22
公開日2018-04-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Increasing Polarity in Tacrine and Huprine Derivatives: Potent Anticholinesterase Agents for the Treatment of Myasthenia Gravis.
Molecules, 23, 2018
2YIW
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triazolopyridine inhibitors of p38 kinase
分子名称: 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, MITOGEN-ACTIVATED PROTEIN KINASE 14
著者Millan, D.S, Anderson, M, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthwaite, R.A, Mahnke, A, Mathais, J.P, Philip, J, Phillips, C, Smith, R.T, Stefamiak, M.H, Yeadon, M.
登録日2011-05-17
公開日2011-11-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease.
J.Med.Chem., 54, 2011
4IEA
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14-3-3 isoform sigma in complex with a phosphorylated C-RAF peptide
分子名称: 14-3-3 protein sigma, RAF proto-oncogene serine/threonine-protein kinase
著者Molzan, M, Ottmann, C.
登録日2012-12-13
公開日2013-09-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Stabilization of Physical RAF/14-3-3 Interaction by Cotylenin A as Treatment Strategy for RAS Mutant Cancers.
Acs Chem.Biol., 8, 2013
5K76
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IRAK4 in complex with Compound 28
分子名称: Interleukin-1 receptor-associated kinase 4, ~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
著者Ferguson, A.D.
登録日2016-05-25
公開日2017-12-06
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
5K7I
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IRAK4 in complex with AZ3864
分子名称: (3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one, Interleukin-1 receptor-associated kinase 4, SULFATE ION
著者Ferguson, A.D.
登録日2016-05-26
公開日2017-12-06
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
5K75
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IRAK4 in complex with Compound 1
分子名称: Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}1-(7,8-dihydro-6~{H}-cyclopenta[2,3]thieno[2,4-~{c}]pyrimidin-1-yl)-~{N}4,~{N}4-dimethyl-cyclohexane-1,4-diamine
著者Ferguson, A.D.
登録日2016-05-25
公開日2017-12-06
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
4K1L
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4,4-Dioxo-5,6-dihydro-[1,4,3]oxathiazines, a novel class of 11 beta-HSD1 inhibitors for the treatment of diabetes
分子名称: (4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Loenze, P, Schimanski-Breves, S, Von der Heyden, C, Engel, C.K.
登録日2013-04-05
公開日2014-04-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献1,1-Dioxo-5,6-dihydro-[4,1,2]oxathiazines, a novel class of 11-HSD1 inhibitors for the treatment of diabetes.
Bioorg.Med.Chem.Lett., 23, 2013
4K26
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4,4-Dioxo-5,6-dihydro-[1,4,3]oxathiazines, a novel class of 11 -HSD1 inhibitors for the treatment of diabetes
分子名称: (4aS,8aR)-N-cyclohexyl-4a,5,6,7,8,8a-hexahydro-4,1,2-benzoxathiazin-3-amine 1,1-dioxide, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Loenze, P, Schimanski-Breves, S, Vonderheyden, C, Engel, C.K.
登録日2013-04-08
公開日2014-04-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献1,1-Dioxo-5,6-dihydro-[4,1,2]oxathiazines, a novel class of 11-HSD1 inhibitors for the treatment of diabetes.
Bioorg.Med.Chem.Lett., 23, 2013
8UAK
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Crystal structure of the catalytic domain of human PKC alpha (D463N, V568I, S657E) in complex with Darovasertib (NVP-LXS196) at 2.82-A resolution
分子名称: (6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide, Protein kinase C alpha type
著者Romanowski, M.J, Lam, J, Visser, M.
登録日2023-09-21
公開日2024-01-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.82 Å)
主引用文献Discovery of Darovasertib (NVP-LXS196), a Pan-PKC Inhibitor for the Treatment of Metastatic Uveal Melanoma.
J.Med.Chem., 67, 2024
8U37
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Crystal structure of the catalytic domain of human PKC alpha (D463N, V568I, S657E) in complex with NVP-CJL037 at 2.48-A resolution
分子名称: (6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide, MAGNESIUM ION, Protein kinase C alpha type
著者Romanowski, M.J, Lam, J, Visser, M.
登録日2023-09-07
公開日2024-01-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Discovery of Darovasertib (NVP-LXS196), a Pan-PKC Inhibitor for the Treatment of Metastatic Uveal Melanoma.
J.Med.Chem., 67, 2024
5K72
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IRAK4 in complex with Compound 21
分子名称: Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
著者Ferguson, A.D.
登録日2016-05-25
公開日2017-12-06
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88L265P Diffuse Large B-Cell Lymphoma.
J. Med. Chem., 60, 2017
6G6W
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HUMAN PI3KDELTA IN COMPLEX WITH LIGAND LASW1976
分子名称: Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[3-[4-[[(1~{S})-1-(5-methyl-4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7~{H}-pyrrolo[ 2,3-d]pyrimidin-5-yl]-5-oxidanyl-phenyl]methanesulfonamide
著者Segarra, V, Hernandez, B, Jestel, A, Mortel, M, Nagel, S.
登録日2018-04-03
公開日2018-11-07
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.72 Å)
主引用文献Discovery of a Novel Inhaled PI3K delta Inhibitor for the Treatment of Respiratory Diseases.
J. Med. Chem., 61, 2018
3L16
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Discovery of (thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer
分子名称: 5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
著者Murray, J.M, Wiesmann, C.
登録日2009-12-10
公開日2010-02-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer.
J.Med.Chem., 53, 2010
5LMK
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Structure of phopsho-CDK2-cyclin A in complex with an ATP-competitive inhibitor
分子名称: 4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide, Cyclin-A2, Cyclin-dependent kinase 2, ...
著者Echalier, A.
登録日2016-08-01
公開日2017-01-25
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.
Eur J Med Chem, 126, 2016
6G1U
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Crystal structure of Torpedo Californica acetylcholinesterase in complex with 9-Amino-6-chloro-1,2,3,4-tetrahydro-10-methylacridin-10-ium
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine, Acetylcholinesterase, ...
著者Coquelle, N, Colletier, J.P.
登録日2018-03-22
公開日2018-04-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Increasing Polarity in Tacrine and Huprine Derivatives: Potent Anticholinesterase Agents for the Treatment of Myasthenia Gravis.
Molecules, 23, 2018
5AEP
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Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders
分子名称: 1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide, TYROSINE-PROTEIN KINASE JAK2
著者Canevari, G, Bertrand, J, Brasca, M.G, Nesi, M, Amboldi, N, Avanzi, N, Bindi, S, Casero, D, Ciomei, M, Colombo, N, Cribioli, S, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Motto, I, Panzeri, A, Gnocchi, P, Donati, D.
登録日2015-01-08
公開日2015-04-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Novel Pyrrole Carboxamide Inhibitors of Jak2 as Potential Treatment of Myeloproliferative Disorders.
Bioorg.Med.Chem., 23, 2015
6F6R
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Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide
分子名称: (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid, Caspase-1, SULFATE ION
著者Fournier, J.F, Clary, L, Chambon, S, Dumais, L, Harris, C.S, Millois-Barbuis, C, Pierre, R, Talano, S, Thoreau, E, Aubert, J, Aurelly, M, Bouix-Peter, C, Brethon, A, Chantalat, L, Christin, O, Comino, C, El-Bazbouz, G, Ghilini, A.L, Isabet, T, Lardy, C, Luzy, A.P, Mathieu, C, Mebrouk, K, Orfila, D, Pascau, J, Reverse, K, Roche, D, Rodeschini, V, Hennequin, L.F.
登録日2017-12-06
公開日2018-05-02
最終更新日2018-05-23
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne.
J. Med. Chem., 61, 2018
2YIS
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triazolopyridine inhibitors of p38 kinase.
分子名称: 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea, 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine, MITOGEN-ACTIVATED PROTEIN KINASE 14
著者Millan, D.S, Anderson, M, Bazin, R, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthwaite, R.A, Mahnke, A, Mathais, J.P, Philip, J, Phillips, C, Smith, R.T, Stefaniack, M.H, Yeadon, M.
登録日2011-05-16
公開日2011-11-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease.
J.Med.Chem., 54, 2011
2YIX
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Triazolopyridine Inhibitors of p38
分子名称: 1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea, MITOGEN-ACTIVATED PROTEIN KINASE 14
著者Millan, D.S, Anderson, M, Bunnage, M.E, Burrows, J.L, Butcher, K.J, Dodd, P.G, Evans, T.J, Fairman, D.A, Han, s, Hughes, S.J, Irving, S.L, Kilty, I.C, Lemaitre, A, Lewthawaite, R.A, Mahke, A, Marr, E, Mathias, J.P, Philip, J, Phillips, C, Smith, R.T, Stefaniak, M.H, Yeadon, M.
登録日2011-05-17
公開日2011-11-30
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design and Synthesis of Inhaled P38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease.
J.Med.Chem., 54, 2011
6G1V
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Crystal structure of Torpedo Californica acetylcholinesterase in complex with 12-Amino-3-chloro-6,7,10,11-tetrahydro-5,9-dimethyl-7,11-methanocycloocta[b]quinolin-5-ium
分子名称: 12-Amino-3-chloro-6,7,10,11-tetrahydro-5,9-dimethyl-7,11-methanocycloocta[b]quinolin-5-ium, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ...
著者Coquelle, N, Colletier, J.P.
登録日2018-03-22
公開日2018-04-04
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Increasing Polarity in Tacrine and Huprine Derivatives: Potent Anticholinesterase Agents for the Treatment of Myasthenia Gravis.
Molecules, 23, 2018
5BUH
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Influenza PB2 bound to a hydroxymethyl azaindole inhibitor
分子名称: N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2
著者Jacobs, M.D.
登録日2015-06-03
公開日2016-06-08
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza.
ACS Med Chem Lett, 8, 2017
4IHL
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Human 14-3-3 isoform zeta in complex with a diphoyphorylated C-RAF peptide and Cotylenin A
分子名称: (1R,3aS,4R,5R,6R,9aR,10E)-6-({(1S,2R,4S,5R,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,1 1-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-4,9a-dimethyl-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a-de cahydrodicyclopenta[a,d][8]annulene-1,5-diol, 14-3-3 protein zeta/delta, POTASSIUM ION, ...
著者Molzan, M, Ottmann, C.
登録日2012-12-19
公開日2013-09-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Stabilization of Physical RAF/14-3-3 Interaction by Cotylenin A as Treatment Strategy for RAS Mutant Cancers.
Acs Chem.Biol., 8, 2013
4MH7
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Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1896
分子名称: CHLORIDE ION, MAGNESIUM ION, N-butyl-2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide, ...
著者Zhang, W, McIver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, M.J, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, DiPaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X.
登録日2013-08-29
公開日2014-05-21
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis.
J.Med.Chem., 56, 2013
4BBX
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Discovery of a potent, selective and orally active PDE10A inhibitor for the treatment of schizophrenia
分子名称: 4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ...
著者Bartolome-Nebreda, J.M, Conde-Ceide, S, Delgado, F, Martin, M.L, Martinez-Viturro, C.M, Pastor, J, Tong, H.M, Iturrino, L, Macdonald, G.J, Sanderson, W, Megens, A, Langlois, X, Somers, M, Vanhoof, G.
登録日2012-09-28
公開日2013-10-16
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of a Potent, Selective and Orally Active Pde10A Inhibitor for the Potential Treatment of Schizophrenia.
J.Med.Chem., 57, 2014

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