Submission Details
Molecule(s):
NC(=O)NCCC1=CNC2C(CCN3CCCOCC3)=CC(F)=CC12
Design Rationale:
Design rationale relies on a merging strategy approach of fragment hits x0104, x0387, and x1077. Docking calculations (Glide, Schrodinger) suggest potential engagement of H-bond interactions between the oxygen atom of the 1,4 oxazepane ring and the NH backbone of Gly143, a double H-bond interaction between the two nitrogen atoms of the urea moiety and the CO backbone of Glu166, as well as a pi-pi stacking interaction between the indole ring and His41 (score: - 7.06 kcal/mol). An H-bond interaction between the fluorine atom and a conserved water molecule which is in turn H-bonded with Asp187 and His164, might also be inferred.