Submission Details

IAN-BAS-5ff43d1c
Molecule(s):
CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1

IAN-BAS-5ff43d1c-1

CC(=O)Nc1cnc(N(C(=O)Cc2ccccc2)c2cccnc2)[nH]1

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 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 from crystal structure PDB 5R83.

Inspired By:
Download PDB File
Discussion:

Contributor: Ian Craig and Benjamin Merget, BASF SE - Fri, 24 Apr 2020 13:19:45 +0000