DrugDevCovid19

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

Magnesium Ascorbate

ID MW HBD HBA
54682511  374.5610
RB NOA Rings logP
10122-1.26(WARNING)

Function

DrugBank ID:

DB14484


Description:

Not Available [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].[Mg+2]

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Magnesium Ascorbate

Vina score: -5.2

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

Step 1 - Target prediction for Magnesium Ascorbate: SwissTargetPrediction

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

Step 2 - Blind docking for Magnesium Ascorbate: 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 Magnesium Ascorbate to perform blind docking.