DrugDevCovid19

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5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone

ID MW HBD HBA
11610052  354.445
RB NOA Rings logP
7634.24

Function

Not available

Structures

SMILES:

CC(C)=CCc1c(-c2coc3cc(O)cc(O)c3c2=O)ccc(O)c1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: 5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone

Vina score: -7.3

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

Step 1 - Target prediction for 5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of 5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone in the SMILES input box.

Step 2 - Blind docking for 5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone: 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 5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone to perform blind docking.