DrugDevCovid19

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

Amprenavir

ID MW HBD HBA
65016  505.634
RB NOA Rings logP
14932.89

Function

DrugBank ID:

DB00701


Description:

Amprenavir is a protease inhibitor used to treat HIV infection. [DrugBank]

Targets:

Human immunodeficiency virus type 1 protease (Human immunodeficiency virus 1) [DrugBank]

Pharmacodynamics:

Amprenavir is a protease inhibitor with activity against Human Immunodeficiency Virus Type 1 (HIV-1). Protease inhibitors block the part of HIV called protease. HIV-1 protease is an enzyme required for the proteolytic cleavage of the viral polyprotein precursors into the individual functional proteins found in infectious HIV-1. Amprenavir binds to the protease active site and inhibits the activity of the enzyme. This inhibition prevents cleavage of the viral polyproteins resulting in the formation of immature non-infectious viral particles. Protease inhibitors are almost always used in combination with at least two other anti-HIV drugs. [DrugBank]

Structures

SMILES:

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Amprenavir

Vina score: -7.6

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

Step 1 - Target prediction for Amprenavir: SwissTargetPrediction

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

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