DrugDevCovid19

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

Theaflavin

ID MW HBD HBA
135403798  564.5910
RB NOA Rings logP
111262.38

Function

Not available

Structures

SMILES:

O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Theaflavin

Vina score: -8.1

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

Step 1 - Target prediction for Theaflavin: 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 in the SMILES input box.

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