DrugDevCovid19

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

Eltrombopag

ID MW HBD HBA
135449332  442.534
RB NOA Rings logP
7845.36

Function

DrugBank ID:

DB06210


Description:

Eltrombopag is used to treat low blood platelet counts in adults with chronic immune (idiopathic) thrombocytopenia (ITP), when certain other medicines, or surgery to remove the spleen, have not worked well enough. ITP is a condition that may cause unusual bruising or bleeding due to an abnormally low number of platelets in the blood. Eltrombopag has also been recently approved (late 2012) for the treatment of thrombocytopenia (low blood platelet counts) in patients with chronic hepatitis C to allow them to initiate and maintain interferon-based therapy. [DrugBank]

Targets:

Thrombopoietin receptor (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

Cc1ccc(-n2[nH]c(C)c(/N=N/c3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

Docking Site: ACE2:S-glycoprotein

Ligand: Eltrombopag

Vina score: -9.1

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

Step 1 - Target prediction for Eltrombopag: SwissTargetPrediction

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

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