4URK
 
 | | PI3Kg in complex with AZD6482 | | 分子名称: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | | 著者 | Giordanetto, F, Barlaam, B, Berglund, S, Edman, K, Karlsson, O, Lindberg, J, Nylander, S, Inghardt, T. | | 登録日 | 2014-06-30 | | 公開日 | 2014-10-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery of 9-(1-Phenoxyethyl)-2-Morpholino-4-Oxo-Pyrido[1, 2-A]Pyrimidine-7-Carboxamides as Oral Pi3Kbeta Inhibitors, Useful as Antiplatelet Agents.
Bioorg.Med.Chem.Lett., 24, 2014
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8G68
 | | Wildtype PTP1b in complex with DES5742 | | 分子名称: | 4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | 登録日 | 2023-02-14 | | 公開日 | 2023-04-26 | | 最終更新日 | 2023-05-17 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G69
 | | Wildtype PTP1b in complex with DES5743 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(5-ethyl-3-methyl-1H-pyrazol-1-yl)aniline, MAGNESIUM ION, ... | | 著者 | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | 登録日 | 2023-02-14 | | 公開日 | 2023-04-26 | | 最終更新日 | 2023-05-17 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G65
 | | Wildtype PTP1b in complex with DES4799 | | 分子名称: | 4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | 登録日 | 2023-02-14 | | 公開日 | 2023-04-26 | | 最終更新日 | 2023-05-17 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G67
 | | Wildtype PTP1b in complex with DES4884 | | 分子名称: | 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | 著者 | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | 登録日 | 2023-02-14 | | 公開日 | 2023-04-26 | | 最終更新日 | 2023-05-17 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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8G6A
 | | Wildtype PTP1b in complex with DES6016 | | 分子名称: | DIMETHYL SULFOXIDE, MAGNESIUM ION, TRIETHYLENE GLYCOL, ... | | 著者 | Greisman, J.B, Willmore, L, Yeh, C.Y, Giordanetto, F, Shahamadtar, S, Nisonoff, H, Maragakis, P, Shaw, D.E. | | 登録日 | 2023-02-14 | | 公開日 | 2023-04-26 | | 最終更新日 | 2023-05-17 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
J.Chem.Inf.Model., 63, 2023
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4AEL
 | | PDE10A in complex with the inhibitor AZ5 | | 分子名称: | 2-(2'-ETHOXYBIPHENYL-4-YL)-4-HYDROXY-1,6-NAPHTHYRIDINE-3-CARBONITRILE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ... | | 著者 | Bauer, U, Giordanetto, F, Bauer, M, OMahony, G, Johansson, K.E, Knecht, W, Hartleib-Geschwindner, J, Toppner Carlsson, E, Enroth, C, Sjogren, T. | | 登録日 | 2012-01-11 | | 公開日 | 2012-01-25 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery of 4-Hydroxy-1,6-Naphthyridine-3-Carbonitrile Derivatives as Novel Pde10A Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4CFF
 | | Structure of full length human AMPK in complex with a small molecule activator, a thienopyridone derivative (A-769662) | | 分子名称: | 3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-1, ... | | 著者 | Xiao, B, Sanders, M.J, Carmena, D, Bright, N.J, Haire, L.F, Underwood, E, Patel, B.R, Heath, R.B, Walker, P.A, Hallen, S, Giordanetto, F, Martin, S.R, Carling, D, Gamblin, S.J. | | 登録日 | 2013-11-14 | | 公開日 | 2013-12-25 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.924 Å) | | 主引用文献 | Structural Basis of Ampk Regulation by Small Molecule Activators.
Nat.Commun., 4, 2013
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4CFE
 | | Structure of full length human AMPK in complex with a small molecule activator, a benzimidazole derivative (991) | | 分子名称: | 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-1, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ... | | 著者 | Xiao, B, Sanders, M.J, Carmena, D, Bright, N.J, Haire, L.F, Underwood, E, Patel, B.R, Heath, R.B, Walker, P.A, Hallen, S, Giordanetto, F, Martin, S.R, Carling, D, Gamblin, S.J. | | 登録日 | 2013-11-14 | | 公開日 | 2013-12-25 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.023 Å) | | 主引用文献 | Structural Basis of Ampk Regulation by Small Molecule Activators.
Nat.Commun., 4, 2013
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6G5J
 | | Secreted phospholipase A2 type X in complex with ligand | | 分子名称: | (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Sandmark, J, Oster, L. | | 登録日 | 2018-03-29 | | 公開日 | 2018-09-05 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Design of Selective sPLA2-X Inhibitor (-)-2-{2-[Carbamoyl-6-(trifluoromethoxy)-1H-indol-1-yl]pyridine-2-yl}propanoic Acid.
ACS Med Chem Lett, 9, 2018
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5G3N
 | | Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor. | | 分子名称: | 3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID, CALCIUM ION, FORMIC ACID, ... | | 著者 | Sandmark, J, Bodin, C, Hallberg, K. | | 登録日 | 2016-04-29 | | 公開日 | 2016-09-14 | | 最終更新日 | 2018-04-04 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease
Acs Med.Chem.Lett., 7, 2016
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5G3M
 | | Discovery of a novel secreted phospholipase A2 (sPLA2) inhibitor. | | 分子名称: | 4-BENZYLBENZAMIDE, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Sandmark, J, Bodin, C, Hallberg, K. | | 登録日 | 2016-04-29 | | 公開日 | 2016-09-14 | | 最終更新日 | 2018-04-04 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery of Azd2716: A Novel Secreted Phospholipase A2 (Spla2) Inhibitor for the Treatment of Coronary Artery Disease
Acs Med.Chem.Lett., 7, 2016
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7QB1
 | | PPARg in complex with inhibitor | | 分子名称: | 3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid, Peroxisome proliferator-activated receptor gamma, SULFATE ION | | 著者 | Petersen, J. | | 登録日 | 2021-11-17 | | 公開日 | 2022-05-04 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Discovery by Virtual Screening of an Inhibitor of CDK5-Mediated PPAR gamma Phosphorylation.
Acs Med.Chem.Lett., 13, 2022
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5OWC
 | | Indole-2 carboxamides as selective secreted phospholipase A2 type X (sPLA2-X) inhibitors | | 分子名称: | 3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Sandmark, J.S, Roth, R.G, Knerr, L, Bodin, C, Pettersen, D. | | 登録日 | 2017-08-31 | | 公開日 | 2018-08-01 | | 最終更新日 | 2021-05-05 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Discovery of a Series of Indole-2 Carboxamides as Selective Secreted Phospholipase A2Type X (sPLA2-X) Inhibitors.
Acs Med.Chem.Lett., 9, 2018
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5OW8
 | | Indole-2 carboxamides as selective secreted phospholipase A2 type X (sPLA2-X) inhibitors | | 分子名称: | 1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Sandmark, J.S, Roth, R.G, Knerr, L, Bodin, C, Pettersen, D. | | 登録日 | 2017-08-31 | | 公開日 | 2018-08-01 | | 最終更新日 | 2021-05-05 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Discovery of a Series of Indole-2 Carboxamides as Selective Secreted Phospholipase A2Type X (sPLA2-X) Inhibitors.
Acs Med.Chem.Lett., 9, 2018
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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
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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
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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
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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
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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
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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
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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
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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
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4CFH
 | | Structure of an active form of mammalian AMPK | | 分子名称: | 5'-AMP-ACTIVATED PROTEIN KINASE CATALYTIC SUBUNIT ALPHA-1, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT BETA-2, 5'-AMP-ACTIVATED PROTEIN KINASE SUBUNIT GAMMA-1, ... | | 著者 | Xiao, B, Sanders, M.J, Underwood, E, Heath, R, Mayer, F, Carmena, D, Jing, C, Walker, P.A, Eccleston, J.F, Haire, L.F, Saiu, P, Howell, S.A, Aasland, R, Martin, S.R, Carling, D, Gamblin, S.J. | | 登録日 | 2013-11-18 | | 公開日 | 2013-12-25 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.24 Å) | | 主引用文献 | Structure of Mammalian Ampk and its Regulation by Adp
Nature, 472, 2011
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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
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