DrugDevCovid19

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

Vidupiprant

ID	MW	HBD	HBA
42641863	609.5	3	5

RB	NOA	Rings	logP
12	8	4	5.96

Function

DrugBank ID:

DB12272

Description:

Vidupiprant has been used in trials studying the treatment and basic science of Asthma. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Vidupiprant

Vina score: -8.9

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

Step 1 - Target prediction for Vidupiprant: SwissTargetPrediction

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

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