Submission Details

STE-LAU-aafa5dff
Molecule(s):
CNC(=O)c1ccccc1C(=O)c1ccccc1NC(=O)Nc1cccnc1

STE-LAU-aafa5dff-1

CNC(=O)c1ccccc1C(=O)c1ccccc1NC(=O)Nc1cccnc1

3-aminopyridine-like Check Availability on Manifold View
Design Rationale:

based on fragment x0434 (pdb 5R83); docking and partial minimization performed with Nanome (virtual reality).

Other Notes:

The fragment was extended by substituting the phenyl ring with a benzophenone. The addition phenyl ring lines up with the side chain of Gln189. The methyl group (attached via the benzamide linkage to one of the phenyl rings of the benzophenone) fits snugly into a pocket lined by Thr190, Ala191, Leu167 etc. Pictures of the docking mode are available upon request.

Inspired By:
Discussion:

Contributor: Stefan Siemann, Laurentian University, Sudbury, ON, Canada - Fri, 27 Mar 2020 16:05:10 +0000