6T3B
| Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 4) | Descriptor: | 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Petersen, J, Oster, L, Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | Deposit date: | 2019-10-10 | Release date: | 2020-01-01 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J.Med.Chem., 63, 2020
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6T3C
| Crystal structure of PI3Kgamma in complex with DNA-PK inhibitor AZD7648 | Descriptor: | 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | Deposit date: | 2019-10-10 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J.Med.Chem., 63, 2020
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6T2W
| Crystal structure of the CSF1R kinase domain with a dihydropurinone inhibitor (compound 4) | Descriptor: | 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Macrophage colony-stimulating factor 1 receptor, SULFATE ION | Authors: | Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | Deposit date: | 2019-10-09 | Release date: | 2020-01-01 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J.Med.Chem., 63, 2020
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8B78
| KRasG12C ligand complex | Descriptor: | 1-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-7-fluoranyl-9-prop-1-ynyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C, Breed, J. | Deposit date: | 2022-09-29 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration. J.Med.Chem., 66, 2023
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8B6I
| KRasG12C ligand complex | Descriptor: | 1-[(4~{a}~{S})-7-chloranyl-8-(5-methyl-2~{H}-indazol-4-yl)-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Phillips, C, Breed, J. | Deposit date: | 2022-09-27 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of AZD4747, a Potent and Selective Inhibitor of Mutant GTPase KRAS G12C with Demonstrable CNS Penetration. J.Med.Chem., 66, 2023
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4P90
| Crystal structure of the kinase domain of human PAK1 in complex with compound 15 | Descriptor: | Serine/threonine-protein kinase PAK 1, [2-chloro-5-(hydroxymethyl)phenyl]{5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methanone | Authors: | Ferguson, A.D. | Deposit date: | 2014-04-01 | Release date: | 2014-09-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Identification and optimisation of 7-azaindole PAK1 inhibitors with improved potency and kinase selectivity. MEDCHEMCOMM, 2014
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8QDY
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8QE0
| Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 12 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8QE2
| Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 21 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.109 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8QE3
| Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 31 | Descriptor: | 3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.089 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8QE1
| Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 15 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.095 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8QDZ
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7Z61
| Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 18) | Descriptor: | 9-[(3~{R},4~{R})-4-fluoranylpyrrolidin-3-yl]-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Goldberg, F.W, Ting, A.K.T, Schimpl, M. | Deposit date: | 2022-03-10 | Release date: | 2022-07-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.738 Å) | Cite: | Optimization of hERG and Pharmacokinetic Properties for Basic Dihydro-8 H -purin-8-one Inhibitors of DNA-PK. Acs Med.Chem.Lett., 13, 2022
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