DrugDevCovid19

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

Alatrofloxacin

ID MW HBD HBA
3086677  558.546
RB NOA Rings logP
10115-0.20

Function

DrugBank ID:

DB09335


Description:

Alatrofloxacin is a fluoroquinolone antibiotic developed by Pfizer, delivered as a mesylate salt. It was withdrawn from the U.S. market in 2001. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C[C@H](N)C(=O)N[C@@H](C)C(=O)NC1[C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@H]12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Alatrofloxacin

Vina score: -8.2

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

Step 1 - Target prediction for Alatrofloxacin: SwissTargetPrediction

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

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