DrugDevCovid19

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

Brivudine

ID MW HBD HBA
446727  333.134
RB NOA Rings logP
572-0.42

Function

DrugBank ID:

DB03312


Description:

Brivudine is used in the treatment of herpes zoster. Although not approved in the U.S. or Canada, it is approved in several European countries. [DrugBank]

Targets:

Thymidine kinase 2, mitochondrial (Humans); DNA polymerase (Human herpesvirus 1); Thymidine kinase (Feline herpesvirus 1) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp1

Docking Site: Predicted binding site 2

Ligand: Brivudine

Vina score: -4.3

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

Step 1 - Target prediction for Brivudine: SwissTargetPrediction

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

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