DrugDevCovid19

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

Telbivudine

ID MW HBD HBA
159269  242.234
RB NOA Rings logP
472-1.17

Function

DrugBank ID:

DB01265


Description:

Telbivudine is a synthetic thymidine nucleoside analog with specific activity against the hepatitis B virus. Telbivudine is orally administered, with good tolerance, lack of toxicity and no dose-limiting side effects. [DrugBank]

Targets:

Protein P (HBV-F); DNA (Humans) [DrugBank]

Pharmacodynamics:

Telbivudine is a synthetic thymidine nucleoside analogue with activity against hepatitis B virus (HBV). Telbivudine is the unmodified β–L enantiomer of the naturally occurring nucleoside, thymidine. It undergoes phosphorylation via interaction with cellular kinases to form the active metabolite, telbivudine 5'-triphosphate. [DrugBank]

Structures

SMILES:

Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Telbivudine

Vina score: -6.5

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

Step 1 - Target prediction for Telbivudine: SwissTargetPrediction

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

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