DrugDevCovid19

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

ITX5061

ID	MW	HBD	HBA
56843466	620.2	2	4

RB	NOA	Rings	logP
12	10	4	4.93

Function

Not available

Structures

SMILES:

COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.Cl

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ITX5061

Vina score: -7.4

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

Step 1 - Target prediction for ITX5061: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ITX5061 in the SMILES input box.

Step 2 - Blind docking for ITX5061: 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 ITX5061 to perform blind docking.