Submission Details

Molecule(s):
O=C(NCc1ncco1)Nc1cncc(NC(=O)c2ccncc2)c1

IAN-BAS-e945b602-1

O=C(NCc1ncco1)Nc1cncc(NC(=O)c2ccncc2)c1


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:
Download PDB File
Discussion: