Submission Details
Molecule(s):
Cc1ncc(O)c(CNC(CS)C(=O)O)c1COP(=O)(O)O
Design Rationale:
The design is based on the fact that aldamines/aldimines with pyridoxal phosphates are easy to generate. Specifically, the thiol group in the cysteine aldamine is known to form disulfides (or thiol transfer) with reactive sulfurs (perhaps with Cys145). The design is based on manual docking of the ligand over Mpro-x0072, and the phosphate group is expected to make interactions similar to the sulfonamide group and the carboxylate group may interact with His41 assisting disulfide formation.
Other Notes:
PLP can also be converted to deazaPLP.