DrugDevCovid19

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

Tiracizine

ID MW HBD HBA
71264  367.412
RB NOA Rings logP
7633.15

Function

DrugBank ID:

DB13635


Description:

Not Available [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Tiracizine

Vina score: -6.8

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

Step 1 - Target prediction for Tiracizine: SwissTargetPrediction

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

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