DrugDevCovid19

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

Quercetin-7-O-galactoside

ID	MW	HBD	HBA
DDC23	288.2	4	5

RB	NOA	Rings	logP
5	6	3	2.90

Function

Not available

Structures

SMILES:

Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Quercetin-7-O-galactoside

Vina score: -8.6

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_2	-9.0	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_1	-8.6	42%	P12821	Ligand Receptor

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

Step 1 - Target prediction for Quercetin-7-O-galactoside: 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-7-O-galactoside in the SMILES input box.

Step 2 - Blind docking for Quercetin-7-O-galactoside: 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-7-O-galactoside to perform blind docking.