DrugDevCovid19

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

Theaflavin 3,3'-digallate

ID	MW	HBD	HBA
136277567	868.7	13	16

RB	NOA	Rings	logP
21	20	8	4.71

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]3OC(=O)c3cc(O)c(O)c(O)c3)cc12)c1cc(O)c(O)c(O)c1

2D structures:

3D structures:

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Theaflavin 3,3'-digallate

Vina score: -8.9

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

Step 1 - Target prediction for Theaflavin 3,3'-digallate: 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 3,3'-digallate in the SMILES input box.

Step 2 - Blind docking for Theaflavin 3,3'-digallate: 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 3,3'-digallate to perform blind docking.