DrugDevCovid19

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Quercetin 3-glucuronide-7-glucoside

ID	MW	HBD	HBA
44259245	640.5	11	13

RB	NOA	Rings	logP
18	18	5	-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: ACE2

Docking Site: Catalytic pocket

Ligand: Quercetin 3-glucuronide-7-glucoside

Vina score: -11

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-10.7	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-9.9	42%	P12821	Ligand Receptor

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.