Submission Details

STU-CHA-bc0a9883
Molecule(s):
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

STU-CHA-bc0a9883-1
Duplicate of:
DAR-DIA-fb20be43-11

CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

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

Combination of covalent fragment x0692 with non-covalent x0104. Docking into crystal structure scores highly with carbonyl of pendant amide making interactions with Gln 182 (C=O-N 2.2A) and Thr190 (C=O-N 2.7A). Additional amide interaction of NH to carbonyl of Gly166 (NH-O 1.9A)

Inspired By:
Download PDB File
Discussion:

Contributor: Stuart Ward, Charles River Laboratories - Thu, 02 Apr 2020 16:37:46 +0000