5G55
 
 | | 3-Quinoline Carboxamides inhibitors of Pi3K | | 分子名称: | 6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, SULFATE ION | | 著者 | Edman, K, Phillips, C. | | 登録日 | 2016-05-20 | | 公開日 | 2016-08-03 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Discovery of Novel 3-Quinoline Carboxamides as Potent, Selective and Orally Bioavailable Inhibitors of Ataxia Telangiectasia Mutated (Atm) Kinase.
J.Med.Chem., 59, 2016
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5FI4
 | | Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model | | 分子名称: | GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | | 著者 | Elling, R.A, Knapp, M.S, Han, W, Daniel, L.M, Xy, Y, Burger, M.T, Ni, Z, Smith, A, Lan, J, Williams, T, Verhagen, J, Huh, K, Merritt, H, Chan, J, Kaufman, S, Voliva, C.F, Pecchi, S. | | 登録日 | 2015-12-22 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Discovery of imidazo[1,2-a]-pyridine inhibitors of pan-PI3 kinases that are efficacious in a mouse xenograft model.
Bioorg.Med.Chem.Lett., 26, 2016
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3L08
 | | Structure of Pi3K gamma with a potent inhibitor: GSK2126458 | | 分子名称: | 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)pyridin-3-yl]benzenesulfonamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Elkins, P.A, Marrero, E.M. | | 登録日 | 2009-12-09 | | 公開日 | 2010-06-23 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery of GSK2126458, a Highly Potent Inhibitor of PI3K and the Mammalian Target of Rapamycin.
ACS Med Chem Lett, 1, 2010
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3L16
 | | 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
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4KZ0
 | | Structure of PI3K gamma with Imidazopyridine inhibitors | | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate | | 著者 | Knapp, M.S, Elling, R.A. | | 登録日 | 2013-05-29 | | 公開日 | 2013-07-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.87 Å) | | 主引用文献 | Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K.
Bioorg.Med.Chem.Lett., 23, 2013
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4KZC
 | | Structure of PI3K gamma with Imidazopyridine inhibitors | | 分子名称: | N-{6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-a]pyridin-2-yl}acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Knapp, M.S, Elling, E.A. | | 登録日 | 2013-05-29 | | 公開日 | 2013-07-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | Structure guided optimization of a fragment hit to imidazopyridine inhibitors of PI3K.
Bioorg.Med.Chem.Lett., 23, 2013
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4L23
 | | Crystal Structure of p110alpha complexed with niSH2 of p85alpha and PI-103 | | 分子名称: | 3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL, GLYCEROL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Zhang, J, Zhao, Y.L, Chen, Y.Y, Huang, M, Jiang, F. | | 登録日 | 2013-06-04 | | 公開日 | 2014-01-01 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.501 Å) | | 主引用文献 | Crystal Structures of PI3K alpha Complexed with PI103 and Its Derivatives: New Directions for Inhibitors Design.
ACS Med Chem Lett, 5, 2014
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8V8I
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, CHLORIDE ION, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8W9B
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site | | 分子名称: | 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Huang, X, Ren, X, Zhong, W. | | 登録日 | 2023-09-05 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-05-08 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 2024
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5ITD
 | | Crystal structure of PI3K alpha with PI3K delta inhibitor | | 分子名称: | 5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Knapp, M.S, Elling, R.A. | | 登録日 | 2016-03-16 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (3.02 Å) | | 主引用文献 | Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Acs Med.Chem.Lett., 7, 2016
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8V8U
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). | | 分子名称: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8H
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.58 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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9C82
 | | Structure of human ULK1C:PI3KC3-C1 supercomplex | | 分子名称: | Beclin 1-associated autophagy-related key regulator, Beclin-1, Phosphatidylinositol 3-kinase catalytic subunit type 3, ... | | 著者 | Chen, M, Hurley, J.H. | | 登録日 | 2024-06-11 | | 公開日 | 2024-07-03 | | 実験手法 | ELECTRON MICROSCOPY (6.84 Å) | | 主引用文献 | Structure and activation of the human autophagy-initiating ULK1C:PI3KC3-C1 supercomplex
bioRxiv, 2023
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8V8V
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | | 分子名称: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8J
 | | PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8W9A
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-7909 binding at an allosteric site | | 分子名称: | 6-chloranyl-3-[[(1R)-1-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-3,6-dimethyl-4-oxidanylidene-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Huang, X, Ren, X, Zhong, W. | | 登録日 | 2023-09-05 | | 公開日 | 2024-04-17 | | 最終更新日 | 2024-05-08 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 2024
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4XE0
 | | Idelalisib bound to the p110 subunit of PI3K delta | | 分子名称: | 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4(3H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Somoza, J.R, Villasenor, A. | | 登録日 | 2014-12-20 | | 公開日 | 2015-02-04 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.434 Å) | | 主引用文献 | Structural, Biochemical, and Biophysical Characterization of Idelalisib Binding to Phosphoinositide 3-Kinase delta.
J.Biol.Chem., 290, 2015
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5IS5
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5JHB
 | | Structure of Phosphoinositide 3-kinase gamma (PI3K) bound to the potent inhibitor PIKin3 | | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol | | 著者 | Burke, J.E, Inglis, A.J, Williams, R.L. | | 登録日 | 2016-04-20 | | 公開日 | 2017-03-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Deconvolution of Buparlisib's mechanism of action defines specific PI3K and tubulin inhibitors for therapeutic intervention.
Nat Commun, 8, 2017
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4XX5
 | | Structure of PI3K gamma in complex with an inhibitor | | 分子名称: | N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Collier, P.N, Messersmith, D, Le Tiran, A, Bandarage, U.K, Boucher, C, Come, J, Cottrell, K.M, Damagnez, V, Doran, J.D, Griffith, J.P, Khare-Pandit, S, Krueger, E.B, Ledeboer, M.W, Ledford, B, Liao, Y, Mahajan, S, Moody, C.S, Wang, T, Xu, J, Aronov, A.M. | | 登録日 | 2015-01-29 | | 公開日 | 2015-08-05 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | | 主引用文献 | Structure of PI3K gamma in complex with an inhibitor
To Be Published
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4XZ4
 | | Structure of PI3K gamma in complex with an inhibitor | | 分子名称: | N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Collier, P.N, Messersmith, D, Le Tiran, A, Bandarage, U.K, Boucher, C, Come, J, Cottrell, K.M, Damagnez, V, Doran, J.D, Griffith, J.P, Khare-Pandit, S, Krueger, E.B, Ledeboer, M.W, Ledford, B, Liao, Y, Mahajan, S, Moody, C.S, Wang, T, Xu, J, Aronov, A.M. | | 登録日 | 2015-02-03 | | 公開日 | 2016-02-03 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structure of PI3K gamma in complex with an inhibitor
To Be Published
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5KC2
 | | Negative stain structure of Vps15/Vps34 complex | | 分子名称: | Phosphatidylinositol 3-kinase VPS34, Serine/threonine-protein kinase VPS15 | | 著者 | Kirsten, M.L, Zhang, L, Ohashi, Y, Perisic, O, Williams, R.L, Sachse, C. | | 登録日 | 2016-06-04 | | 公開日 | 2016-10-05 | | 最終更新日 | 2024-05-15 | | 実験手法 | ELECTRON MICROSCOPY (28 Å) | | 主引用文献 | Characterization of Atg38 and NRBF2, a fifth subunit of the autophagic Vps34/PIK3C3 complex.
Autophagy, 12, 2016
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5KAE
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4YKN
 | | Pi3K alpha lipid kinase with Active Site Inhibitor | | 分子名称: | 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein | | 著者 | Elkins, P.A. | | 登録日 | 2015-03-04 | | 公開日 | 2015-06-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery of a Potent Class of PI3K alpha Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT).
Acs Med.Chem.Lett., 6, 2015
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4WWO
 | | Crystal structure of human PI3K-gamma in complex with phenylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine | | 分子名称: | N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | | 登録日 | 2014-11-11 | | 公開日 | 2014-12-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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