9HAK
 
 | | Structure of compound 119 bound to SARS-CoV-2 main protease | | Descriptor: | (5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-~{N}-ethyl-1-thieno[2,3-c]pyridin-4-ylcarbonyl-1,4-diazepane-5-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2024-11-04 | | Release date: | 2024-12-04 | | Last modified: | 2025-05-07 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Accelerating the Hit-To-Lead Optimization of a SARS-CoV-2 Mpro Inhibitor Series by Combining High-Throughput Medicinal Chemistry and Computational Simulations.
J.Med.Chem., 68, 2025
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9HJH
 | | Structure of compound 1 bound to SARS-CoV-2 main protease | | Descriptor: | (2~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-2-carboxamide, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2024-11-29 | | Release date: | 2024-12-11 | | Last modified: | 2025-05-07 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Accelerating the Hit-To-Lead Optimization of a SARS-CoV-2 Mpro Inhibitor Series by Combining High-Throughput Medicinal Chemistry and Computational Simulations.
J.Med.Chem., 68, 2025
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9HAJ
 | | Structure of compound 1 bound to SARS-CoV-2 main protease | | Descriptor: | (5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-5-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2024-11-04 | | Release date: | 2025-03-05 | | Last modified: | 2025-05-07 | | Method: | X-RAY DIFFRACTION (1.276 Å) | | Cite: | Accelerating the Hit-To-Lead Optimization of a SARS-CoV-2 Mpro Inhibitor Series by Combining High-Throughput Medicinal Chemistry and Computational Simulations.
J.Med.Chem., 68, 2025
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