DrugDevCovid19

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

Hinokiflavone

ID MW HBD HBA
5281627  538.557
RB NOA Rings logP
91065.65

Function

Not available

Structures

SMILES:

O=c1cc(-c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc(O)cc(O)c12

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

Docking Site: S2 subunit

Ligand: Hinokiflavone

Vina score: -11.1

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

Step 1 - Target prediction for Hinokiflavone: SwissTargetPrediction

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

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