Submission Details
Molecule(s):
NS(=O)(=O)c1ccc2c(c1)CN(CC1CCN(C(=O)CCl)CC1)CC2
C=CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1
N#CCC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)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 2.8A) and a weaker interaction of sulfonamide O with GLN189 (O-N 3.1A). Ideas related to main compound have alternative warheads.