DrugDevCovid19

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

Glyasperin F

ID MW HBD HBA
392442  354.434
RB NOA Rings logP
4643.48

Function

Not available

Structures

SMILES:

CC1(C)C=Cc2c(O)ccc(C3COc4cc(O)cc(O)c4C3=O)c2O1

2D structures:  

3D structures:  

Docking in target protein

Receptor: ACE2

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

Ligand: Glyasperin F

Vina score: -6.4

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

Step 1 - Target prediction for Glyasperin F: 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 F in the SMILES input box.

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