DrugDevCovid19

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

Broussoflavonol F

ID MW HBD HBA
9866908  422.545
RB NOA Rings logP
9636.37

Function

Not available

Structures

SMILES:

CC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)ccc1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Broussoflavonol F

Vina score: -7.9

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

Step 1 - Target prediction for Broussoflavonol F: SwissTargetPrediction

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

Step 2 - Blind docking for Broussoflavonol F: 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 Broussoflavonol F to perform blind docking.