DrugDevCovid19

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

Oleuropein

ID MW HBD HBA
56842347  378.435
RB NOA Rings logP
11821.15

Function

Not available

Structures

SMILES:

C/C=C1\[C@H](CC(=O)OCCc2ccc(O)c(O)c2)C(C(=O)OC)=CO[C@H]1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Oleuropein

Vina score: -6.8

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

Step 1 - Target prediction for Oleuropein: SwissTargetPrediction

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

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