DrugDevCovid19

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

Petunidin 3-O-glucoside

ID MW HBD HBA
443651  479.488
RB NOA Rings logP
131240.15(WARNING)

Function

Not available

Structures

SMILES:

COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Petunidin 3-O-glucoside

Vina score: -8.3

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

Step 1 - Target prediction for Petunidin 3-O-glucoside: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Petunidin 3-O-glucoside in the SMILES input box.

Step 2 - Blind docking for Petunidin 3-O-glucoside: 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 Petunidin 3-O-glucoside to perform blind docking.