Submission Details

STU-CHA-0f79177c
Molecule(s):
NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1

STU-CHA-0f79177c-1

NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1

piperazine-chloroacetamide Ordered Check Availability on Manifold View
Design Rationale:

Modification hybrid of covalent fragments x0692 and non-covalent fragments x0305 and x0195. Docking into crystal structure scores highly with the sulfonamide S=O making interactions with Gln189 (S=O - NH 2.7A) and the S-NH2 with Glu166 (N-O 1.8A)

Inspired By:
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Discussion:

Contributor: Stuart Ward, Charles River Laboratories - Thu, 02 Apr 2020 16:35:26 +0000