Submission Details
Molecule(s):
O=C(N(c1cccnc1)c1cnc(-c2ccc3ncccc3c2)[nH]1)n1ccnc1
Design Rationale:
Application of in-house structure-based fragment-growing method to x0434. Uses Open Force Field and OpenMM to minimize 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.