DrugDevCovid19

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

Compound 8

ID MW HBD HBA
DDC107  348.224
RB NOA Rings logP
11623.01

Function

Not available

Structures

SMILES:

COc1cc(/C=C/C(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

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

Ligand: Compound 8

Vina score: -5.1

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

Step 1 - Target prediction for Compound 8: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Compound 8 in the SMILES input box.

Step 2 - Blind docking for Compound 8: 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 Compound 8 to perform blind docking.