DrugDevCovid19

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

Danofloxacin

ID	MW	HBD	HBA
71335	357.4	1	3

RB	NOA	Rings	logP
4	6	5	-0.35

Function

DrugBank ID:

DB11393

Description:

Danofloxacin is an antibiotic agent from the family of the fluoroquinolones used in veterinary medicine. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1

2D structures:

3D structures:

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Danofloxacin

Vina score: -6.4

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

Step 1 - Target prediction for Danofloxacin: SwissTargetPrediction

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

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