9D0Q
 
 | | Crystal structure of human Wee1 kinase domain in complex with inhibitor | | Descriptor: | 1-[(6R)-6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropteridin-5(6H)-yl]ethan-1-one, CHLORIDE ION, SODIUM ION, ... | | Authors: | Bell, J.A. | | Deposit date: | 2024-08-07 | | Release date: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Harnessing free energy calculations for kinome-wide selectivity in drug discovery campaigns with a Wee1 case study.
Nat Commun, 16, 2025
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9D0R
 | | Crystal structure of human Wee1 kinase domain in complex with inhibitor | | Descriptor: | 7-methyl-2-{[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino}-6-[(1R)-1-(thiophen-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, CHLORIDE ION, SODIUM ION, ... | | Authors: | Bell, J.A. | | Deposit date: | 2024-08-07 | | Release date: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Harnessing free energy calculations for kinome-wide selectivity in drug discovery campaigns with a Wee1 case study.
Nat Commun, 16, 2025
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9D0P
 | | Crystal structure of PLK1 in complex with AZD1775 | | Descriptor: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, ACETATE ION, Serine/threonine-protein kinase PLK1, ... | | Authors: | Bell, J.A. | | Deposit date: | 2024-08-07 | | Release date: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Harnessing free energy calculations for kinome-wide selectivity in drug discovery campaigns with a Wee1 case study.
Nat Commun, 16, 2025
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9D0S
 | | Crystal structure of human Wee1 kinase domain in complex with inhibitor | | Descriptor: | (8P)-3-(2,6-dichlorophenyl)-1-methyl-8-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-1,2,3,7-tetrahydro-4H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-4-one, CHLORIDE ION, SODIUM ION, ... | | Authors: | Bell, J.A. | | Deposit date: | 2024-08-07 | | Release date: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Harnessing free energy calculations for kinome-wide selectivity in drug discovery campaigns with a Wee1 case study.
Nat Commun, 16, 2025
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