4K4F
| Co-crystal structure of TNKS1 with compound 18 [4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide] | Descriptor: | 4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide, Tankyrase-1, ZINC ION | Authors: | Huang, X, Bregman, H, Wilson, C, DiMauro, E, Gunaydin, H. | Deposit date: | 2013-04-12 | Release date: | 2013-06-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors. J.Med.Chem., 56, 2013
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4DVI
| Crystal structure of Tankyrase 1 with IWR2 | Descriptor: | 4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide, Tankyrase-1, ZINC ION | Authors: | Huang, X. | Deposit date: | 2012-02-23 | Release date: | 2012-04-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Novel binding mode of a potent and selective tankyrase inhibitor. Plos One, 7, 2012
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5HX8
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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] | Descriptor: | N~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide, Tankyrase-1, ZINC ION | Authors: | Huang, X. | Deposit date: | 2013-04-12 | Release date: | 2013-06-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors. J.Med.Chem., 56, 2013
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8E80
| Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14 | Descriptor: | 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 | Authors: | Palte, R.L. | Deposit date: | 2022-08-25 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | 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 | Descriptor: | (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 | Authors: | Palte, R.L. | Deposit date: | 2022-08-25 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | 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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7KLM
| Human Arginase1 Complexed with Inhibitor Compound 24a | Descriptor: | 3-[(2~{S},3~{R},4~{R})-4-[[(2~{S})-2-azanyl-3-methyl-butanoyl]amino]-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L. | Deposit date: | 2020-10-30 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structure-Based Discovery of Proline-Derived Arginase Inhibitors with Improved Oral Bioavailability for Immuno-Oncology. Acs Med.Chem.Lett., 12, 2021
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7KLL
| Human Arginase1 Complexed with Inhibitor Compound 18 | Descriptor: | 3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L. | Deposit date: | 2020-10-30 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | 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 | Descriptor: | 1,2-ETHANEDIOL, 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide, Arginase-1, ... | Authors: | Palte, R.L. | Deposit date: | 2020-10-30 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | 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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6MX0
| Crystal structure of human STING apoprotein (G230A, H232R, R293Q) | Descriptor: | CALCIUM ION, Stimulator of interferon genes protein | Authors: | Lesburg, C.A, Siu, T, Ho, T. | Deposit date: | 2018-10-30 | Release date: | 2018-12-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING. ACS Med Chem Lett, 10, 2019
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6MX3
| Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 1 | Descriptor: | (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 | Authors: | Lesburg, C.A, Siu, T, Ho, T. | Deposit date: | 2018-10-30 | Release date: | 2018-12-19 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.362 Å) | Cite: | 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 | Descriptor: | 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 | Authors: | Lesburg, C.A, Siu, T, Ho, T. | Deposit date: | 2018-10-30 | Release date: | 2018-12-19 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Discovery of a Novel cGAMP Competitive Ligand of the Inactive Form of STING. ACS Med Chem Lett, 10, 2019
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4HGT
| Crystal structure of ck1d with compound 13 | Descriptor: | 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 | Authors: | Huang, X. | Deposit date: | 2012-10-08 | Release date: | 2012-11-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors. ACS Med Chem Lett, 3, 2012
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7MCK
| Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 18 | Descriptor: | N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide, Serine/threonine-protein kinase Chk1 | Authors: | Palte, R. | Deposit date: | 2021-04-02 | Release date: | 2021-06-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Optimization of brain-penetrant picolinamide derived leucine-rich repeat kinase 2 (LRRK2) inhibitors. Rsc Med Chem, 12, 2021
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4HGL
| Crystal structure of ck1g3 with compound 1 | Descriptor: | 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 | Authors: | Huang, X. | Deposit date: | 2012-10-08 | Release date: | 2012-11-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors. ACS Med Chem Lett, 3, 2012
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4G17
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4G16
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3TJC
| Co-crystal structure of jak2 with thienopyridine 8 | Descriptor: | 4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Huang, X. | Deposit date: | 2011-08-24 | Release date: | 2011-11-30 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of potent and highly selective thienopyridine janus kinase 2 inhibitors. J.Med.Chem., 54, 2011
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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) | Descriptor: | 5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide, Tankyrase-1, ZINC ION | Authors: | Huang, X. | Deposit date: | 2013-10-07 | Release date: | 2013-12-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors. ACS Med Chem Lett, 4, 2013
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4N4V
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4N4T
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3TJD
| co-crystal structure of Jak2 with thienopyridine 19 | Descriptor: | 4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK2 | Authors: | Huang, X. | Deposit date: | 2011-08-24 | Release date: | 2011-11-30 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of potent and highly selective thienopyridine janus kinase 2 inhibitors. J.Med.Chem., 54, 2011
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4I9I
| Crystal structure of tankyrase 1 with compound 4 | Descriptor: | N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide, Tankyrase-1, ZINC ION | Authors: | Huang, X. | Deposit date: | 2012-12-05 | Release date: | 2013-02-06 | Last modified: | 2013-05-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 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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4MSK
| Co-crystal structure of tankyrase 1 with compound 34 | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide, Tankyrase-1, ZINC ION | Authors: | Huang, X. | Deposit date: | 2013-09-18 | Release date: | 2013-12-25 | Last modified: | 2014-02-05 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors. J.Med.Chem., 56, 2013
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8TU6
| CryoEM structure of PI3Kalpha | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Valverde, R, Shi, H, Holliday, M. | Deposit date: | 2023-08-15 | Release date: | 2023-11-15 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.12 Å) | Cite: | 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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