DrugDevCovid19

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

Quarfloxin

ID MW HBD HBA
11635763  604.714
RB NOA Rings logP
7985.10

Function

DrugBank ID:

DB06638


Description:

Not Available [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CN1CCC[C@H]1CCNC(=O)c1cn2c3c(c(N4CCC(c5cnccn5)C4)c(F)cc3c1=O)Oc1cc3ccccc3cc1-2

2D structures:  

3D structures:  

Docking in target protein

Receptor: ACE2

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: Quarfloxin

Vina score: -8

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

Step 1 - Target prediction for Quarfloxin: SwissTargetPrediction

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

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