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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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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4HGT
 | | Crystal structure of ck1d with compound 13 | | 分子名称: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform delta | | 著者 | Huang, X. | | 登録日 | 2012-10-08 | | 公開日 | 2012-11-21 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
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6MX3
 | | Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 1 | | 分子名称: | (3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid, CALCIUM ION, Stimulator of interferon genes protein | | 著者 | Lesburg, C.A, Siu, T, Ho, T. | | 登録日 | 2018-10-30 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.362 Å) | | 主引用文献 | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING.
ACS Med Chem Lett, 10, 2019
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6MXE
 | | Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 18 | | 分子名称: | CALCIUM ION, Stimulator of interferon genes protein, [(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid | | 著者 | Lesburg, C.A, Siu, T, Ho, T. | | 登録日 | 2018-10-30 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | | 主引用文献 | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING.
ACS Med Chem Lett, 10, 2019
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6MX0
 | | Crystal structure of human STING apoprotein (G230A, H232R, R293Q) | | 分子名称: | CALCIUM ION, Stimulator of interferon genes protein | | 著者 | Lesburg, C.A, Siu, T, Ho, T. | | 登録日 | 2018-10-30 | | 公開日 | 2018-12-19 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING.
ACS Med Chem Lett, 10, 2019
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4HGL
 | | Crystal structure of ck1g3 with compound 1 | | 分子名称: | 2-[5-methoxy-2-(quinolin-3-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform gamma-3, SULFATE ION | | 著者 | Huang, X. | | 登録日 | 2012-10-08 | | 公開日 | 2012-11-21 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
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7KLM
 | | Human Arginase1 Complexed with Inhibitor Compound 24a | | 分子名称: | 3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron, Arginase-1, MANGANESE (II) ION | | 著者 | Palte, R.L. | | 登録日 | 2020-10-30 | | 公開日 | 2021-09-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology.
Acs Med.Chem.Lett., 12, 2021
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7KLL
 | | Human Arginase1 Complexed with Inhibitor Compound 18 | | 分子名称: | 3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron, Arginase-1, MANGANESE (II) ION | | 著者 | Palte, R.L. | | 登録日 | 2020-10-30 | | 公開日 | 2021-09-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology.
Acs Med.Chem.Lett., 12, 2021
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7KLK
 | | Human Arginase1 Complexed with Inhibitor Compound 3a | | 分子名称: | 1,2-ETHANEDIOL, 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, ... | | 著者 | Palte, R.L. | | 登録日 | 2020-10-30 | | 公開日 | 2021-09-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.801 Å) | | 主引用文献 | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology.
Acs Med.Chem.Lett., 12, 2021
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4G16
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4G17
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8STG
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8SWE
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8U1F
 | | FGFR2 Kinase Domain Bound to Irreversible Inhibitor Cmpd 10 | | 分子名称: | Fibroblast growth factor receptor 2, GLYCEROL, N-[4-(4-amino-7-methyl-5-{4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylpropanamide, ... | | 著者 | Valverde, R, Foster, L. | | 登録日 | 2023-08-31 | | 公開日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (3.33 Å) | | 主引用文献 | Discovery of lirafugratinib (RLY-4008), a highly selective irreversible small-molecule inhibitor of FGFR2.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8E80
 | | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14 | | 分子名称: | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol, Serine/threonine-protein kinase Chk1 | | 著者 | Palte, R.L. | | 登録日 | 2022-08-25 | | 公開日 | 2023-02-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.
J.Med.Chem., 65, 2022
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8E81
 | | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25 | | 分子名称: | (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile, Serine/threonine-protein kinase Chk1 | | 著者 | Palte, R.L. | | 登録日 | 2022-08-25 | | 公開日 | 2023-02-22 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease.
J.Med.Chem., 65, 2022
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4N4V
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4N3R
 | | Co-crystal structure of tankyrase 1 with compound 2 (5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide) | | 分子名称: | 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide, Tankyrase-1, ZINC ION | | 著者 | Huang, X. | | 登録日 | 2013-10-07 | | 公開日 | 2013-12-11 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
ACS Med Chem Lett, 4, 2013
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4N4T
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4I9I
 | | Crystal structure of tankyrase 1 with compound 4 | | 分子名称: | N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide, Tankyrase-1, ZINC ION | | 著者 | Huang, X. | | 登録日 | 2012-12-05 | | 公開日 | 2013-02-06 | | 最終更新日 | 2013-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of a class of novel tankyrase inhibitors that bind to both the nicotinamide pocket and the induced pocket.
J.Med.Chem., 56, 2013
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4K4E
 | | Co-crystal structure of tnks1 with compound 52 [N~2-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide] | | 分子名称: | N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide, Tankyrase-1, ZINC ION | | 著者 | Huang, X. | | 登録日 | 2013-04-12 | | 公開日 | 2013-06-05 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4MSK
 | | Co-crystal structure of tankyrase 1 with compound 34 | | 分子名称: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide, Tankyrase-1, ZINC ION | | 著者 | Huang, X. | | 登録日 | 2013-09-18 | | 公開日 | 2013-12-25 | | 最終更新日 | 2014-02-05 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4MT9
 | | Co-crystal structure of tankyrase 1 with compound 49 | | 分子名称: | N-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide, Tankyrase-1, ZINC ION | | 著者 | Huang, X. | | 登録日 | 2013-09-19 | | 公開日 | 2013-12-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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4MSG
 | | Crystal structure of tankyrase 1 with compound 22 | | 分子名称: | 3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]-N-[trans-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide, Tankyrase-1, ZINC ION | | 著者 | Huang, X. | | 登録日 | 2013-09-18 | | 公開日 | 2013-12-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
J.Med.Chem., 56, 2013
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