Submission Details
Molecule(s):
CN1CCN(C(=O)Cc2cnc3[nH]cccc2-3)CC1(C)C
Design Rationale:
The Mpro-x1093 fragment screening hit is compared to the natural peptides suggesting a two phase plan for improvement, first by adding a pair of methyls to the piperazine ring (molecule M1) that closely mimic the LEU CD methyls in the P2 site, followed by extension on the opposite carbon on the ring in a way that can mimic the VAL in the P3 position. The M1 is available from Enamine. Full details can be found here: https://docs.google.com/document/d/1-9mCKOCFNFJy-dpm6VbYX0_TOHVPeV-nOe_ASx9jqJc
Other Notes:
PDB file is of the M1 molecule in the Mpro-x1093 structure from where the MD simulation was started.