DrugDevCovid19

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

Diammonium Glycyrrhizinate

ID	MW	HBD	HBA
656656	857.0	10	12

RB	NOA	Rings	logP
15	18	7	-3.22

Function

Not available

Structures

SMILES:

CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C.N.N

2D structures:

3D structures:

Docking in target protein

Receptor: S-glycoprotein

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: Diammonium Glycyrrhizinate

Vina score: -7.2

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

Step 1 - Target prediction for Diammonium Glycyrrhizinate: SwissTargetPrediction

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

Step 2 - Blind docking for Diammonium Glycyrrhizinate: 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 Diammonium Glycyrrhizinate to perform blind docking.