DrugDevCovid19

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

Compound 14

ID MW HBD HBA
DDC109  364.245
RB NOA Rings logP
12722.67

Function

Not available

Structures

SMILES:

COc1cc(/C=C/C(O)=C/C(=O)C[C@@H](O)c2ccc(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 14

Vina score: -6.3

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

Step 1 - Target prediction for Compound 14: 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 14 in the SMILES input box.

Step 2 - Blind docking for Compound 14: 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 14 to perform blind docking.