DrugDevCovid19

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

Vicenin

ID	MW	HBD	HBA
3084407	594.5	11	12

RB	NOA	Rings	logP
16	15	5	-2.26

Function

Not available

Structures

SMILES:

O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Vicenin

Vina score: -8.4

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

Step 1 - Target prediction for Vicenin: SwissTargetPrediction

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

Step 2 - Blind docking for Vicenin: 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 Vicenin to perform blind docking.