Submission Details
Molecule(s):
O=C(CCl)N(c1cccnc1)[C@@]1(Oc2ccccc2)CCCOC1
Design Rationale:
Application of in-house structure-based fragment-growing method to x1478. 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 5RFZ.