DrugDevCovid19

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

Iotrolan

ID	MW	HBD	HBA
3738	1626.2	16	18

RB	NOA	Rings	logP
42	24	2	-4.20

Function

DrugBank ID:

DB09487

Description:

Nonionic, isotonic contrast medium designed for intrathecal use. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Iotrolan

Vina score: -4.9

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

Step 1 - Target prediction for Iotrolan: SwissTargetPrediction

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

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