DrugDevCovid19

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

TMC-310911

ID MW HBD HBA
53361968  756.035
RB NOA Rings logP
171276.26

Function

DrugBank ID:

DB15623


Description:

TMC-310911 (also known as ASC-09) is a novel investigational protease inhibitor (PI) that is structurally similar to the currently availabledarunavir.It is being investigated for use in HIV-1 infections. TMC-310911 has shown marked activity against a variety of HIV-1 strains, including multi-PI-resistant strains, and may be less likely to generate resistance, making it a potentially desirable therapy for both treatment-naive and PI-experienced patients.TMC-310911 is currently being investigated, in combination with other HIV therapies and antivirals, as a potential treatment for COVID-19 caused by SARS-CoV-2. [DrugBank]

Targets:

HIV-1 protease (Human Immunodeficiency Virus) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2nc(NC3CCN(C4CCCC4)CC3)sc2c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: TMC-310911

Vina score: -7.7

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

Step 1 - Target prediction for TMC-310911: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of TMC-310911 in the SMILES input box.

Step 2 - Blind docking for TMC-310911: 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 TMC-310911 to perform blind docking.