DrugDevCovid19

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

(4-(((2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl)amino)benzoyl)glutamic acid

ID MW HBD HBA
103832951  254.421
RB NOA Rings logP
7312.40

Function

Not available

Structures

SMILES:

CCc1ccc(CNC(=O)[C@@H](N)[C@@H](C)CC)s1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: (4-(((2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl)amino)benzoyl)glutamic acid

Vina score: -5.7

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

Step 1 - Target prediction for (4-(((2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl)amino)benzoyl)glutamic acid: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of (4-(((2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl)amino)benzoyl)glutamic acid in the SMILES input box.

Step 2 - Blind docking for (4-(((2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl)amino)benzoyl)glutamic acid: 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 (4-(((2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl)amino)benzoyl)glutamic acid to perform blind docking.