DrugDevCovid19

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

Sarafloxacin

ID MW HBD HBA
56208  385.423
RB NOA Rings logP
4640.42

Function

DrugBank ID:

DB11491


Description:

Sarafloxacin is a quinolone antibiotic drug, which was discontinued by its manufacturer, Abbott Laboratories, before receiving approval for use in the US or Canada. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Sarafloxacin

Vina score: -8.3

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

Step 1 - Target prediction for Sarafloxacin: SwissTargetPrediction

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

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