DrugDevCovid19

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

Amiloride hydrochloride

ID MW HBD HBA
16230  266.143
RB NOA Rings logP
2810.10

Function

Not available

Structures

SMILES:

Cl.NC(N)=NC(=O)c1nc(Cl)c(N)nc1N

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Amiloride hydrochloride

Vina score: -5.7

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

Step 1 - Target prediction for Amiloride hydrochloride: SwissTargetPrediction

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

Step 2 - Blind docking for Amiloride hydrochloride: 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 Amiloride hydrochloride to perform blind docking.