DrugDevCovid19

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

Propamidine

ID MW HBD HBA
4949  447.002
RB NOA Rings logP
5412.41

Function

DrugBank ID:

DB09366


Description:

Radiopaque medium usually in oil; used in bronchography. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CCCOC(=O)Cn1cc(I)c(=O)c(I)c1

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: Propamidine

Vina score: -5.9

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

Step 1 - Target prediction for Propamidine: SwissTargetPrediction

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

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