Submission Details

Molecule(s):
O=C(Nc1cccnc1)N(c1ccccc1)c1cc(OC(F)F)c2cnccc2c1

BEN-BAS-3b12fa42-1

O=C(Nc1cccnc1)N(c1ccccc1)c1cc(OC(F)F)c2cnccc2c1

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: