Submission Details
Molecule(s):
CC(=O)NCc1ccc(C(=O)N(c2ccccc2)c2cccnc2)[nH]1
Design Rationale:
Inspired by fragments: X0194_0 ; X0177_0 Interactions judged by eye. Phenyl ring occupies a hydrophobic pocket. meta-positioned pyridyl nitrogen undergoes hydrogen-bonding with H2O network. Amide carbonyl undergoes key hydrogen-bonding interaction with Histidine-80 (A.N/0). Pyrrole nitrogen also engages Histidine-80 in hydrogen bonding (A.NE2/0). Terminal acetamide chain engages in peripheral hydrogen-bonding interactions with Glutamic acid-55 residue (A.CA/0)/
Other Notes:
Cannot comment on ease of synthesis or prior experience.