Submission Details
Molecule(s):
CC1Cc2ccc(S(N)(=O)=O)cc2CN1CC1CCN(C(=O)CCl)CC1
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 with Glu166 (N-O 2.9A) and a weaker interaction of sulfonamide O with GLN189 (O-N 3.2A). Both methyl isomers score highly in docks, to fill similar space to Chloro in x1382