DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

GR 127935 hydrochloride hydrate

ID MW HBD HBA
11497466  534.013
RB NOA Rings logP
7855.73

Function

Not available

Structures

SMILES:

COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1.Cl

2D structures:  

3D structures:  

Docking in target protein

Receptor: ACE2

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: GR 127935 hydrochloride hydrate

Vina score: -7.5

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for GR 127935 hydrochloride hydrate: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of GR 127935 hydrochloride hydrate in the SMILES input box.

Step 2 - Blind docking for GR 127935 hydrochloride hydrate: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of GR 127935 hydrochloride hydrate to perform blind docking.