DrugDevCovid19

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

Maraviroc

ID MW HBD HBA
3002977  513.713
RB NOA Rings logP
9655.15

Function

DrugBank ID:

DB04835


Description:

Maraviroc (brand-named Selzentry, or Celsentri outside the U.S.) is a chemokine receptor antagonist drug developed by the drug company Pfizer that is designed to act against HIV by interfering with the interaction between HIV and CCR5. It was originally labelled as UK-427857 during development but was assigned the Maraviroc name as it entered trials. It was approved for use by the FDA in August, 2007. [DrugBank]

Targets:

C-C chemokine receptor type 5 (Humans) [DrugBank]

Pharmacodynamics:

Maraviroc is a chemokine receptor antagonist drug developed by the drug company Pfizer that is designed to act against HIV by interfering with the interaction between HIV and CCR5. [DrugBank]

Structures

SMILES:

Cc1nnc(C(C)C)n1C1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Maraviroc

Vina score: -8.4

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

Step 1 - Target prediction for Maraviroc: SwissTargetPrediction

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

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