Submission Details
Molecule(s):
CC#Cc1ncc(N(C(=O)CC(C)C)c2cccnc2)[nH]1
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 from crystal structure PDB 5R83.