DrugDevCovid19

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

Cyanidin 3-glucoside

ID MW HBD HBA
197081  484.888
RB NOA Rings logP
121140.98(WARNING)

Function

Not available

Structures

SMILES:

OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-]

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Cyanidin 3-glucoside

Vina score: -9.1

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

Step 1 - Target prediction for Cyanidin 3-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 Cyanidin 3-glucoside in the SMILES input box.

Step 2 - Blind docking for Cyanidin 3-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 Cyanidin 3-glucoside to perform blind docking.