DrugDevCovid19

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

Isorientin 4′-O-glucoside 2″-O-p-hydroxybenzoagte

ID	MW	HBD	HBA
44257986	730.6	11	13

RB	NOA	Rings	logP
20	18	6	-0.08

Function

Not available

Structures

SMILES:

O=C(OC1[C@H](c2c(O)cc3oc(-c4ccc(O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)c(O)c4)cc(=O)c3c2O)OC(CO)[C@@H](O)[C@@H]1O)c1ccc(O)cc1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Isorientin 4′-O-glucoside 2″-O-p-hydroxybenzoagte

Vina score: -8.3

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

Step 1 - Target prediction for Isorientin 4′-O-glucoside 2″-O-p-hydroxybenzoagte: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Isorientin 4′-O-glucoside 2″-O-p-hydroxybenzoagte in the SMILES input box.

Step 2 - Blind docking for Isorientin 4′-O-glucoside 2″-O-p-hydroxybenzoagte: 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 Isorientin 4′-O-glucoside 2″-O-p-hydroxybenzoagte to perform blind docking.