Submission Details

Molecule(s):
COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
Duplicate of:
JOH-MSK-35a8745a-1

COc1ccc2[nH]cc(CCNC(C)=O)c2c1

Duplicate Enamine Mcule MolPort Assayed View

Design Rationale:

A library of FDA approved compounds was screened for similarity against the provided fragments. We found that melatonin has a high similarity with fragment x0104. An in silico binding assay was run with HTMD and ACEMD3 using the adaptiveGoal protocol to simulate the binding of melatonin to the target protein. We were able to see the binding event and the binding mode resembles that of x0104.

Other Notes:

Melatonin is already an FDA approved drug, so if proved effective against the target, it could become an actual treatment without any delays. Provided PDB contains a frame from the binding assay, aligned to the x0104 structure. Melatonin partially overlaps with x0104 fragment and stays in the cavity. Full trajectory can be provided if needed. Acellera's youtube channel has the video of the full simulation.

Inspired By:
Download PDB File
Discussion: