DrugDevCovid19

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

Quercetin-3-D-xyloside

ID	MW	HBD	HBA
5878729	434.4	7	8

RB	NOA	Rings	logP
10	11	4	0.43

Function

Not available

Structures

SMILES:

O=c1c(OC2OCC(O)C(O)C2O)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-D-xyloside

Vina score: -8.4

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

Step 1 - Target prediction for Quercetin-3-D-xyloside: 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-D-xyloside in the SMILES input box.

Step 2 - Blind docking for Quercetin-3-D-xyloside: 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-D-xyloside to perform blind docking.