Submission Details

Design Rationale:

From the X-Ray screening of heterocyclic electrophiles at Diamond Light Source the cyanopyrimidines and cyanoimidazoles were found to be binding to 3CL main protease. Agreed with Anthony Aimon and Frank von Delft we are initiating an SAR by catalogue screening for the pyrimidines and in parallel a fragment merging approach for the imidazoles. The rationale of all compounds is based on docking, pdb is attached.

Other Notes:

These compounds come from the RCNS Medicinal Chemistry Research Group headed by György Miklós Keserű. This compound was bought from Fluorochem. Agreed with Anthony Aimon and Frank von Delft, please do not include these to the review process, but forward immediately to the appropriate screening facilities (i.e. Diamond Light Source, Weizmann Institute, University Oxford).

Download PDB File