Submission Details
Molecule(s):
NS(=O)(=O)c1cc2c(cc1C(F)F)CCN(CC1CCN(C(=O)CCl)CC1)C2
Design Rationale:
Combination of covalent fragment x0770 with non-covalent x0195. Docking compound in to crystal structure shows very good fragment overlap. Sulfonamide NH2 interacts weakly with Glu166 (N-O 2.9A). CF2H utilised to fill small pocket, however, does not score quite as well as CH3 in docking score