DrugDevCovid19

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

Quercetin 3-glucuronide-7-glucoside

ID MW HBD HBA
44259245  640.51113
RB NOA Rings logP
18185-1.20

Function

Not available

Structures

SMILES:

O=C(O)C1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc(O)c3c2=O)C(O)C(O)[C@@H]1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Quercetin 3-glucuronide-7-glucoside

Vina score: -8.5

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

Step 1 - Target prediction for Quercetin 3-glucuronide-7-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-glucuronide-7-glucoside in the SMILES input box.

Step 2 - Blind docking for Quercetin 3-glucuronide-7-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-glucuronide-7-glucoside to perform blind docking.