DrugDevCovid19

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

Theaflavin

ID	MW	HBD	HBA
135403798	564.5	9	10

RB	NOA	Rings	logP
11	12	6	2.38

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: Nucleoprotein

Docking Site: Predicted binding site 4

Ligand: Theaflavin

Vina score: -7.1

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.