DrugDevCovid19

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

Epigallocatechin

ID MW HBD HBA
107905  442.478
RB NOA Rings logP
111041.53

Function

Not available

Structures

SMILES:

O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Epigallocatechin

Vina score: -8.2

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

Step 1 - Target prediction for Epigallocatechin: SwissTargetPrediction

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

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