DrugDevCovid19

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Quercetin 3-O-β-D-glucoside

ID MW HBD HBA
5280804  464.489
RB NOA Rings logP
121240.36

Function

DrugBank ID:

DB12665


Description:

Isoquercetin has been used in trials studying the treatment of Kidney Cancer, Renal cell carcinoma, Advanced Renal Cell Carcinoma, Thromboembolism of Vein in Pancreatic Cancer, and Thromboembolism of Vein VTE in Colorectal Cancer, among others. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Quercetin 3-O-β-D-glucoside

Vina score: -8.1

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

Step 1 - Target prediction for Quercetin 3-O-β-D-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 Quercetin 3-O-β-D-glucoside in the SMILES input box.

Step 2 - Blind docking for Quercetin 3-O-β-D-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 Quercetin 3-O-β-D-glucoside to perform blind docking.