DrugDevCovid19

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

GCG (Gallocatechin gallate)

ID MW HBD HBA
199472  458.489
RB NOA Rings logP
121141.17

Function

Not available

Structures

SMILES:

O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(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: GCG (Gallocatechin gallate)

Vina score: -9.1

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

Step 1 - Target prediction for GCG (Gallocatechin gallate): SwissTargetPrediction

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

Step 2 - Blind docking for GCG (Gallocatechin gallate): 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 GCG (Gallocatechin gallate) to perform blind docking.