Submission Details
Molecule(s):
N#CNN(C(=O)Cc1cccc(Cl)c1)c1cncc2ccccc12
Design Rationale:
This design is intended to address the inversion of the amide cis/trans geometrical preference that results from using sp3 carbon to link a nitrile warhead, for targeting the catalytic cysteine, to the amide nitrogen.
Other Notes:
The starting point for the design is the crystal structure (X10959) for the complex of MPro with ADA-UCB-6c2cb422-1. The pdb file for this submission includes the X10959 protein structure, a potential binding mode for the designed ligand and X10959 crystallographic ligand. I will provide additional information in support of this submission by replying to this post.