Submission Details

CLI-SEL-8a9c31f1
Molecule(s):
C[C@H]1C[C@@H]1[C@@H](C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(O)S(=O)(=O)O

CLI-SEL-8a9c31f1-1

C[C@H]1C[C@@H]1[C@@H](C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(O)S(=O)(=O)O

Design Rationale:

recall GC376 (2020) Nat Commun 11: 4417-4417, as with GC373-6, aldehyde prodrug to covalently bind Cys 145. see Vuong, W., Khan, M.B., Fischer, C. et al. Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun 11, 4282 (2020). https://doi.org/10.1038/s41467-020-18096-2

Other Notes:

favorable binding energy estimates, Predicted Toxicity Class: 5 according to https://tox-new.charite.de/protox_II/index.php?site=home

Download PDB File
Discussion:

Contributor: Clinton Threlfall, self - Sun, 19 Dec 2021 03:10:20 +0000