DrugDevCovid19

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

Iopromide

ID MW HBD HBA
3736  791.167
RB NOA Rings logP
18111-2.05

Function

DrugBank ID:

DB09156


Description:

Iopromide is a low osmolar, non-ionic X-ray contrast agent for intravascular administration. It functions as a contrast agent by opacifying blood vessels in the path of flow of the contrast agent, permitting radiographic visualization of the internal structures until significant hemodilution occurs.Available as the FDA-approved product Ultravist, iopromide is used in radiographic studies such as intra-arterial digital subtraction angiography (IA-DSA), cerebral and peripheral arteriography, peripheral venography, excretory urography, brain computer tomography (CT), coronary arteriography, left ventriculography, visceral angiography, and aortography. [DrugBank]

Targets:

Iopromide is a low osmolar, non-ionic X-ray contrast agent for intravascular administration. It functions as a contrast agent by opacifying blood vessels in the path of flow of the contrast agent, permitting radiographic visualization of the internal structures until significant hemodilution occurs. [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp1

Docking Site: Predicted binding site 1

Ligand: Iopromide

Vina score: -4.2

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

Step 1 - Target prediction for Iopromide: SwissTargetPrediction

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

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