Submission Details

BEN-BAS-2a7c309d
Molecule(s):
CNS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)C2CCCCC2)c1

BEN-BAS-2a7c309d-1

CNS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)C2CCCCC2)c1

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

Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimized and score the generated compound ideas in the protein binding-site under consideration of desolvation effects. Molecules generated under consideration of logP, MW, and SAScore. Binding-site conformation derived from cluster analysis of MD simulation starting from crystal structure PDB 5R83.

Inspired By:
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Discussion:

Contributor: Benjamin Merget and Ian Craig, BASF SE - Fri, 24 Apr 2020 13:43:32 +0000