DrugDevCovid19

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

Robustaflavone

ID MW HBD HBA
5281694  538.568
RB NOA Rings logP
91065.04

Function

Not available

Structures

SMILES:

O=c1cc(-c2ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c2)oc2cc(O)cc(O)c12

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

Docking Site: S2 subunit

Ligand: Robustaflavone

Vina score: -11.3

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

Step 1 - Target prediction for Robustaflavone: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Robustaflavone in the SMILES input box.

Step 2 - Blind docking for Robustaflavone: 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 Robustaflavone to perform blind docking.