Submission Details
Molecule(s):
Cn1ccc(=O)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
Design Rationale:
This applies the quinolone to pyridone transformation (used in PET-UNK-752bebd6-1 design) to ERI-UCB-a0b0dbcb-2. The carbonyl oxygen of 4-pyridone is expected to be a significantly stronger hydrogen bond acceptor than quinolone carbonyl oxygen. The isoquinolone NH (which does not appear to donate a hydrogen bond to the protein) is deleted in the design. Having a tertiary amide (piperazine N) adjacent to the pyridone ring will favor the bound conformation (in which pyridone and amide planes are orthogonal) to a greater extent than a secondary amide linker (as in PET-UNK-752bebd6-1)