DrugDevCovid19

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

EGCG

ID MW HBD HBA
65064  458.489
RB NOA Rings logP
121141.17

Function

DrugBank ID:

DB12116


Description:

Epigallocatechin gallate has been investigated for the treatment of Hypertension and Diabetic Nephropathy. [DrugBank]

Targets:

Aryl hydrocarbon receptor (Humans); DNA (cytosine-5)-methyltransferase 1 (Humans); Dihydrofolate reductase, mitochondrial (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

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: RdRp

Docking Site: Catalytic pocket

Ligand: EGCG

Vina score: -7

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

Step 1 - Target prediction for EGCG: SwissTargetPrediction

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

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