DrugDevCovid19

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

Theaflavin-3’-gallate

ID MW HBD HBA
DDC76  688.41113
RB NOA Rings logP
161673.55

Function

Not available

Structures

SMILES:

O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@@H]3Oc4cc(O)cc(O)c4C[C@@H]3O)c2c1)c1cc(O)c(O)c(O)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Theaflavin-3’-gallate

Vina score: -9.5

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

Step 1 - Target prediction for Theaflavin-3’-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 Theaflavin-3’-gallate in the SMILES input box.

Step 2 - Blind docking for Theaflavin-3’-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 Theaflavin-3’-gallate to perform blind docking.