DrugDevCovid19

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

Tegobuvir

ID	MW	HBD	HBA
23649154	517.4	0	4

RB	NOA	Rings	logP
4	5	5	4.75

Function

DrugBank ID:

DB11852

Description:

Tegobuvir has been investigated for the treatment of Hepatitis C, Chronic. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1

2D structures:

3D structures:

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: Tegobuvir

Vina score: -8.2

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

Step 1 - Target prediction for Tegobuvir: SwissTargetPrediction

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

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