DrugDevCovid19

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

Caffeic acid phenylethyl ester (CAPE)

ID MW HBD HBA
5281787  284.323
RB NOA Rings logP
8424.15

Function

Not available

Structures

SMILES:

O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Caffeic acid phenylethyl ester (CAPE)

Vina score: -7

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

Step 1 - Target prediction for Caffeic acid phenylethyl ester (CAPE): SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Caffeic acid phenylethyl ester (CAPE) in the SMILES input box.

Step 2 - Blind docking for Caffeic acid phenylethyl ester (CAPE): 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 Caffeic acid phenylethyl ester (CAPE) to perform blind docking.