DrugDevCovid19

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

Glyasperin A

ID MW HBD HBA
5481963  422.545
RB NOA Rings logP
9635.75

Function

Not available

Structures

SMILES:

CC(C)=CCc1cc(-c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2O)ccc1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Glyasperin A

Vina score: -8

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

Step 1 - Target prediction for Glyasperin A: SwissTargetPrediction

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

Step 2 - Blind docking for Glyasperin A: 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 Glyasperin A to perform blind docking.