Submission Details
Molecule(s):
C#Cc1cc(C(=O)N[C@H](C=O)C2CC2)c(C(=O)OC)cn1
Design Rationale:
-12.4+/-3kcal in 7d1m.pdb, propargyl points towards TYR 54, ester H bonds to GLN 189 and GLU 166, may want to find isosteric replacement.
Other Notes:
propargyl can probaly be switched to cyano, hetercycle might be unnecessary