8TDU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tdu by Molmil](/molmil-images/mine/8tdu) | STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha | 分子名称: | N-(2-aminopyrimidin-5-yl)-N'-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea, N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | 著者 | Hilbert, B.J, Brooijmans, N, Buckbinder, L, St.Jean Jr, D.J. | 登録日 | 2023-07-05 | 公開日 | 2023-09-06 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (3.11 Å) | 主引用文献 | STX-478, a Mutant-Selective, Allosteric PI3K alpha Inhibitor Spares Metabolic Dysfunction and Improves Therapeutic Response in PI3K alpha-Mutant Xenografts. Cancer Discov, 13, 2023
|
|
8T8Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t8q by Molmil](/molmil-images/mine/8t8q) | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | 分子名称: | 1-[(3P)-3-(3-chloro-2-fluorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | 著者 | Tang, Y, Nguyen, V, Wilbur, J.D. | 登録日 | 2023-06-23 | 公開日 | 2023-10-11 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors. J.Med.Chem., 66, 2023
|
|
8T7Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t7q by Molmil](/molmil-images/mine/8t7q) | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | 分子名称: | 1-{3-[(2-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-b]pyrazin-6-yl}-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | 著者 | Tang, Y, Nguyen, V, Wilbur, J.D. | 登録日 | 2023-06-21 | 公開日 | 2023-10-11 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors. J.Med.Chem., 66, 2023
|
|
8T6D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t6d by Molmil](/molmil-images/mine/8t6d) | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | 分子名称: | (3R)-1'-[3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3H-spiro[[1]benzofuran-2,4'-piperidin]-3-amine, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | 著者 | Tang, Y, Nguyen, V, Wilbur, J.D. | 登録日 | 2023-06-15 | 公開日 | 2023-10-11 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors. J.Med.Chem., 66, 2023
|
|
8T6G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t6g by Molmil](/molmil-images/mine/8t6g) | Identification of GDC-1971 (RLY-1971), a SHP2 inhibitor designed for the treatment of solid tumors | 分子名称: | (1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 11 | 著者 | Tang, Y, Nugyen, V, Wilbur, J.D. | 登録日 | 2023-06-15 | 公開日 | 2023-10-11 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors. J.Med.Chem., 66, 2023
|
|
8T12
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t12 by Molmil](/molmil-images/mine/8t12) | |
8T13
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t13 by Molmil](/molmil-images/mine/8t13) | |
8T7C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8t7c by Molmil](/molmil-images/mine/8t7c) | Crystal structure of human phospholipase C gamma 2 | 分子名称: | 1,2-ETHANEDIOL, 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2, CALCIUM ION | 著者 | Chen, Y, Choi, H, Zhuang, N, Hu, L, Qian, D, Wang, J. | 登録日 | 2023-06-20 | 公開日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | The crystal and cryo-EM structures of PLCg2 reveal dynamic inter-domain recognitions in autoinhibition To Be Published
|
|
8TU6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tu6 by Molmil](/molmil-images/mine/8tu6) | CryoEM structure of PI3Kalpha | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Valverde, R, Shi, H, Holliday, M. | 登録日 | 2023-08-15 | 公開日 | 2023-11-15 | 最終更新日 | 2024-02-21 | 実験手法 | ELECTRON MICROSCOPY (3.12 Å) | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8TSB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tsb by Molmil](/molmil-images/mine/8tsb) | Human PI3K p85alpha/p110alpha bound to compound 2 | 分子名称: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | 登録日 | 2023-08-11 | 公開日 | 2023-11-22 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (3.53 Å) | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8TSA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tsa by Molmil](/molmil-images/mine/8tsa) | Human PI3K p85alpha/p110alpha H1047R bound to compound 2 | 分子名称: | 5-(3-bromo-5-fluorobenzamido)-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J, Valverde, R. | 登録日 | 2023-08-11 | 公開日 | 2023-11-22 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8TS8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ts8 by Molmil](/molmil-images/mine/8ts8) | p85alpha/p110alpha heterodimer H1047R mutant | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | 登録日 | 2023-08-11 | 公開日 | 2023-11-22 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8TSD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tsd by Molmil](/molmil-images/mine/8tsd) | Human PI3K p85alpha/p110alpha bound to RLY-2608 | 分子名称: | N-{(3R,6M)-3-(2-chloro-5-fluorophenyl)-6-[(4S)-5-cyano[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-3-fluoro-5-(trifluoromethyl)benzamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | 登録日 | 2023-08-11 | 公開日 | 2023-11-22 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8TS7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ts7 by Molmil](/molmil-images/mine/8ts7) | Human PI3K p85alpha/p110alpha | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | 登録日 | 2023-08-11 | 公開日 | 2023-11-22 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8TS9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ts9 by Molmil](/molmil-images/mine/8ts9) | Human PI3K p85alpha/p110alpha H1047R bound to compound 1 | 分子名称: | 5-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-6-(2-methylanilino)pyridine-3-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | 登録日 | 2023-08-11 | 公開日 | 2023-11-22 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.83 Å) | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8TSC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8tsc by Molmil](/molmil-images/mine/8tsc) | Human PI3K p85alpha/p110alpha H1047R bound to compound 3 | 分子名称: | (1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. | 登録日 | 2023-08-11 | 公開日 | 2023-11-22 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (3.62 Å) | 主引用文献 | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
|
|
8U7X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8u7x by Molmil](/molmil-images/mine/8u7x) | |
8U7W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8u7w by Molmil](/molmil-images/mine/8u7w) | |
8WFY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wfy by Molmil](/molmil-images/mine/8wfy) | The Crystal Structure of SHP2 from Biortus. | 分子名称: | 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | 著者 | Wang, F, Cheng, W, Yuan, Z, Qi, J, Li, J. | 登録日 | 2023-09-20 | 公開日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | The Crystal Structure of SHP2 from Biortus. To Be Published
|
|
8W9B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8w9b by Molmil](/molmil-images/mine/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
|
|
8V8H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v8h by Molmil](/molmil-images/mine/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
|
|
8W9A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8w9a by Molmil](/molmil-images/mine/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
|
|
8V8I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v8i by Molmil](/molmil-images/mine/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
|
|
8V8V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v8v by Molmil](/molmil-images/mine/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
|
|
8V8U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8v8u by Molmil](/molmil-images/mine/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
|
|