DrugDevCovid19

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

Sitafloxacin

ID MW HBD HBA
461399  409.823
RB NOA Rings logP
4650.67

Function

Not available

Structures

SMILES:

N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Sitafloxacin

Vina score: -8.5

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

Step 1 - Target prediction for Sitafloxacin: SwissTargetPrediction

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

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