Submission Details
Molecule(s):
CC(=O)N1CCN(C(=O)CCl)C[C@@H]1c1cccnc1/C(C)=N/O
Design Rationale:
Application of in-house structure-based fragment-growing method to x1493. Uses Open Force Field and OpenMM to minimize nd 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 5RG0.