DrugDevCovid19

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

Eribaxaban

ID	MW	HBD	HBA
11634458	484.9	2	3

RB	NOA	Rings	logP
8	8	4	2.85

Function

DrugBank ID:

DB06920

Description:

Not Available [DrugBank]

Targets:

Coagulation factor X (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Eribaxaban

Vina score: -9

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

Step 1 - Target prediction for Eribaxaban: SwissTargetPrediction

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

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