Submission Details

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 a H-bond interaction 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: 7.2 kcal/mol). Engagement of a 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.

Inspired By:

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