Submission Details

STU-CHA-83dacf15
Molecule(s):
NS(=O)(=O)c1ccc2c(c1)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-83dacf15-1

NS(=O)(=O)c1ccc2c(c1)CN(CC1CCN(C(=O)CCl)CC1)CC2

C=CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1

STU-CHA-83dacf15-2

C=CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1

N#CCC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2)CC1

STU-CHA-83dacf15-3

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.

Inspired By:
Download PDB File
Discussion:

Contributor: Stuart Ward, Charles River Laboratories - Thu, 02 Apr 2020 16:24:12 +0000