DrugDevCovid19

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

Quercetin 3-vicianoside

ID	MW	HBD	HBA
44259139	596.5	10	11

RB	NOA	Rings	logP
16	16	5	-1.72

Function

Not available

Structures

SMILES:

O=c1c(O[C@@H]2OC(CO[C@@H]3OC[C@H](O)[C@H](O)C3O)[C@@H](O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Quercetin 3-vicianoside

Vina score: -10.7

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-10.2	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-10.1	42%	P12821	Ligand Receptor

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

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

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