DrugDevCovid19

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

ethyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine

ID	MW	HBD	HBA
62755740	140.2	1	2

RB	NOA	Rings	logP
3	4	1	-0.54

Function

Not available

Structures

SMILES:

CCNCc1cn(C)nn1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: ethyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine

Vina score: -4.5

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

Step 1 - Target prediction for ethyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of ethyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine in the SMILES input box.

Step 2 - Blind docking for ethyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine: 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 ethyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amine to perform blind docking.