Submission Details

STU-CHA-128b80be
Molecule(s):
N#CCC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-1

N#CCC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

C=CC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-128b80be-2

C=CC(=O)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

Design Rationale:

Combination of covalent fragment x0770 with non-covalent x1249 and x0195 with change of chloroacetamide warhead. Sulfonyl urea analogue not docked, but parent urea (STU-CHA-6ca) scores highly.

Inspired By:
Discussion:

Contributor: Stuart Ward, Charles River Laboratories - Thu, 02 Apr 2020 16:03:34 +0000