DrugDevCovid19

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

Apixaban

ID MW HBD HBA
10182969  459.514
RB NOA Rings logP
5952.24

Function

DrugBank ID:

DB06605


Description:

Apixaban is an oral, direct, and highly selective factor Xa (FXa) inhibitor of both free and bound FXa, as well as prothrombinase, independent of antithrombin III for the prevention and treatment of thromboembolic diseases. It is marketed under the name Eliquis. Apixaban was approved by the FDA on December 28, 2012. [DrugBank]

Targets:

Coagulation factor X (Humans) [DrugBank]

Pharmacodynamics:

Apixaban selectively inhibits factor Xa in its free and bound forms, independant of antithrombin IIILabel. Apixaban also inhibits prothrominaseLabel. These effects prevent the formation of a thrombusLabel. [DrugBank]

Structures

SMILES:

COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Apixaban

Vina score: -7.9

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

Step 1 - Target prediction for Apixaban: SwissTargetPrediction

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

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