DrugDevCovid19

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

Difloxacin

ID MW HBD HBA
56206  399.413
RB NOA Rings logP
4640.89

Function

DrugBank ID:

DB11511


Description:

Difloxacin is a synthetic fluoroquinolone used in veterinary. As an antibacterial, it presents a broad bactericidal spectrum and its effects are dependent on its concentration. However, it presents a reduced efficacy when compared to other fluoroquinolone antibacterials. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Difloxacin

Vina score: -6.8

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

Step 1 - Target prediction for Difloxacin: SwissTargetPrediction

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

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