DrugDevCovid19

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

Diacetylcurcumin

ID MW HBD HBA
6441419  452.504
RB NOA Rings logP
12823.42

Function

Not available

Structures

SMILES:

COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Diacetylcurcumin

Vina score: -7.3

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

Step 1 - Target prediction for Diacetylcurcumin: SwissTargetPrediction

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

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