5DXU
 
 | | p110delta/p85alpha with GDC-0326 | | 分子名称: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | 登録日 | 2015-09-23 | | 公開日 | 2016-01-27 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | | 主引用文献 | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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5DXH
 | | p110alpha/p85alpha with compound 5 | | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | | 著者 | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | 登録日 | 2015-09-23 | | 公開日 | 2016-01-27 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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5DXT
 | | p110alpha with GDC-0326 | | 分子名称: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | 登録日 | 2015-09-23 | | 公開日 | 2016-01-27 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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7RSJ
 | | Structure of the VPS34 kinase domain with compound 14 | | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ... | | 著者 | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | 登録日 | 2021-08-11 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.881 Å) | | 主引用文献 | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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7RSP
 | | Structure of the VPS34 kinase domain with compound 14 | | 分子名称: | (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3 | | 著者 | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | 登録日 | 2021-08-11 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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7RSV
 | | Structure of the VPS34 kinase domain with compound 5 | | 分子名称: | (5aS,8aR,9S)-2-[(3R)-3-methylmorpholin-4-yl]-5,5a,6,7,8,8a-hexahydro-4H-cyclopenta[e]pyrazolo[1,5-a]pyrazin-4-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ... | | 著者 | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | 登録日 | 2021-08-11 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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3NZU
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3NZS
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3TL5
 | | Discovery of GDC-0980: a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor for the Treatment of Cancer | | 分子名称: | (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Murray, J.M, Wiesmann, C. | | 登録日 | 2011-08-29 | | 公開日 | 2011-11-02 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.788 Å) | | 主引用文献 | Discovery of a Potent, Selective, and Orally Available Class I Phosphatidylinositol 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Kinase Inhibitor (GDC-0980) for the Treatment of Cancer.
J.Med.Chem., 54, 2011
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5HVY
 | | CDK8/CYCC IN COMPLEX WITH COMPOUND 20 | | 分子名称: | CHLORIDE ION, Cyclin-C, Cyclin-dependent kinase 8, ... | | 著者 | Kiefer, J.R, Schneider, E.V, Maskos, K, Bergeron, P, Koehler, M. | | 登録日 | 2016-01-28 | | 公開日 | 2016-04-20 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Design and Development of a Series of Potent and Selective Type II Inhibitors of CDK8.
Acs Med.Chem.Lett., 7, 2016
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4ZVV
 | | Lactate dehydrogenase A in complex with a trisubstituted piperidine-2,4-dione inhibitor GNE-140 | | 分子名称: | (2~{R})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Li, Y, Chen, Z, Eigenbrot, C. | | 登録日 | 2015-05-18 | | 公開日 | 2016-05-18 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Metabolic plasticity underpins innate and acquired resistance to LDHA inhibition.
Nat.Chem.Biol., 12, 2016
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3DBS
 | | Structure of PI3K gamma in complex with GDC0941 | | 分子名称: | 2-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-yl-thieno[3,2-d]pyrimidine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Wiesmann, C, Ultsch, M. | | 登録日 | 2008-06-02 | | 公開日 | 2008-06-17 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | The identification of 2-(1H-indazol-4-yl)-6-(4-methanesulfonyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine (GDC-0941) as a potent, selective, orally bioavailable inhibitor of class I PI3 kinase for the treatment of cancer
J.Med.Chem., 51, 2008
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4J6I
 | | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform | | 分子名称: | 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Murray, J.M, Rouge, L, Wu, P. | | 登録日 | 2013-02-11 | | 公開日 | 2013-08-28 | | 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 thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform.
Bioorg.Med.Chem.Lett., 23, 2013
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6OQI
 | | CDK2 in complex with Cpd14 (5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine) | | 分子名称: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 2 | | 著者 | Murray, J.M. | | 登録日 | 2019-04-26 | | 公開日 | 2020-07-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
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6OQO
 | | CDK6 in complex with Cpd24 N-(5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)pyrimidin-2-amine | | 分子名称: | Cyclin-dependent kinase 6, N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine | | 著者 | Murray, J.M, Boenig, G.D.L. | | 登録日 | 2019-04-26 | | 公開日 | 2020-07-29 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.977 Å) | | 主引用文献 | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
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6OQL
 | | CDK6 in complex with Cpd13 (R)-5-fluoro-4-(4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl)-N-(5-(4-methylpiperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine | | 分子名称: | 5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine, Cyclin-dependent kinase 6 | | 著者 | Murray, J.M. | | 登録日 | 2019-04-26 | | 公開日 | 2020-07-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.707 Å) | | 主引用文献 | Design of a brain-penetrant CDK4/6 inhibitor for glioblastoma.
Bioorg.Med.Chem.Lett., 29, 2019
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3R7Q
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3R7R
 | | Structure-based design of thienobenzoxepin inhibitors of PI3-Kinase | | 分子名称: | 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Murray, J.M, Wiesmann, C. | | 登録日 | 2011-03-22 | | 公開日 | 2011-08-03 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structure-based design of thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 21, 2011
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4HLE
 | | Compound 21 (1-alkyl-substituted 1,2,4-triazoles) | | 分子名称: | 2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Murray, J.M, Rouge, L, Wu, P. | | 登録日 | 2012-10-16 | | 公開日 | 2013-01-09 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Cis-Amide isosteric replacement in thienobenzoxepin inhibitors of PI3-kinase.
Bioorg.Med.Chem.Lett., 23, 2013
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3L13
 | | Crystal Structures of Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors | | 分子名称: | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, [3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol | | 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
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3L17
 | | 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
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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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5IXY
 | | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one | | 分子名称: | (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Chen, Z, Eigenbrot, C. | | 登録日 | 2016-03-23 | | 公開日 | 2016-09-14 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
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5IXS
 | | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 9: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one | | 分子名称: | (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one, 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | 著者 | Ultsch, M, Eigenbrot, C. | | 登録日 | 2016-03-23 | | 公開日 | 2016-09-14 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
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5CEI
 | | Crystal structure of CDK8:Cyclin C complex with compound 22 | | 分子名称: | 1,2-ETHANEDIOL, 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide, Cyclin-C, ... | | 著者 | Kiefer, J.R, Schneider, E.V, Maskos, K, Koehler, M.F.T. | | 登録日 | 2015-07-06 | | 公開日 | 2016-02-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Development of a Potent, Specific CDK8 Kinase Inhibitor Which Phenocopies CDK8/19 Knockout Cells.
Acs Med.Chem.Lett., 7, 2016
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