DrugDevCovid19

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

Terbutaline

ID MW HBD HBA
5403  225.343
RB NOA Rings logP
7410.90

Function

DrugBank ID:

DB00871


Description:

Terbutaline was first synthesized in 1966and described in the literature in the late 1960s and early 1970s.It is a selective beta-2 adrenergic agonist used as a bronchodilator in asthmatic patients.Terbutaline was granted FDA approval on 25 March 1974. [DrugBank]

Targets:

Beta-2 adrenergic receptor (Humans); Beta-3 adrenergic receptor (Humans); Beta-1 adrenergic receptor (Humans) [DrugBank]

Pharmacodynamics:

Terbutaline is a beta-2 adrenergic receptor agonist indicated to treat reversibly bronchospasm in asthmatic patients with bronchitis and emphysema.16,17 It has a short duration as the inhaled form is taken up to three times daily, and the therapeutic window is wide.16,17 [DrugBank]

Structures

SMILES:

CC(C)(C)NCC(O)c1cc(O)cc(O)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Terbutaline

Vina score: -5.9

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

Step 1 - Target prediction for Terbutaline: SwissTargetPrediction

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

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