Submission Details

MIN-UNA-49990483
Molecule(s):
Cc1cc(CN(C)C(=O)NC2CC2C2CN(c3cnc(N)c(C4=CC5C(CCN(C)O)=CN=C5C=C4)c3)CCO2)no1

MIN-UNA-49990483-1

Cc1cc(CN(C)C(=O)NC2CC2C2CN(c3cnc(N)c(C4=CC5C(CCN(C)O)=CN=C5C=C4)c3)CCO2)no1

Design Rationale:

This inhibinator design based upon Mpro-x0104_0, Mpro-x0397_0 and Mpro-01077_0, fragments provided by the Diamond Light Source downloadable file. Between the fragments Mpro-x0397_0 and Mpro-01077_0 there are 1.274 A and between Mpro-x0104_0 and Mpro-01077_0 there are 2 A. This structure has a good coupling at the active site.

Discussion:

Contributor: Mina Millán Ramírez, UNAM - Thu, 09 Dec 2021 10:33:41 +0000