DrugDevCovid19

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

Tetrahydroxycurcumin

ID MW HBD HBA
129762283  432.468
RB NOA Rings logP
141022.89

Function

Not available

Structures

SMILES:

COc1cc(/C(O)=C(\O)C(=O)CC(=O)/C(O)=C(\O)c2ccc(O)c(OC)c2)ccc1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Tetrahydroxycurcumin

Vina score: -7.4

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

Step 1 - Target prediction for Tetrahydroxycurcumin: SwissTargetPrediction

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

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