Submission Details
Molecule(s):
O=C(Cc1cc(Cl)cc(Cc2ccn[nH]2)c1)Nc1cncc2ccccc12
Design Rationale:
This design aims to replace the beta-lactam group of TRY-UNI-2eddb1ff-7 with a pyrazole that can potentially donate a hydrogen bond to the backbone amide carbonyl oxygen of E166 (as do fragments such as AAR-POS-d2a4d1df-2)
Other Notes:
The design uses isoquinoline rather than 4-methylpyridine since this is likely to lead to higher potency. The pdb format file (X10789) contains the strictures of the protein, cystallographic ligand and the proposed binding mode for the designed compound.