DrugDevCovid19

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

Compounds 25 (calebin-A)

ID MW HBD HBA
637429  384.424
RB NOA Rings logP
11723.27

Function

Not available

Structures

SMILES:

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

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compounds 25 (calebin-A)

Vina score: -7

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

Step 1 - Target prediction for Compounds 25 (calebin-A): SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Compounds 25 (calebin-A) in the SMILES input box.

Step 2 - Blind docking for Compounds 25 (calebin-A): 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 Compounds 25 (calebin-A) to perform blind docking.