DrugDevCovid19

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

Garenoxacin

ID	MW	HBD	HBA
124093	426.4	2	3

RB	NOA	Rings	logP
6	6	5	2.15

Function

DrugBank ID:

DB06160

Description:

Garenoxacin, a quinolone antibiotic, is being investigated for the treatment of gram-positive and gram-negative bacterial infections. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21

2D structures:

3D structures:

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Garenoxacin

Vina score: -6.8

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

Step 1 - Target prediction for Garenoxacin: SwissTargetPrediction

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

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