DrugDevCovid19

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

Floralginsenoside B

ID	MW	HBD	HBA
101423532	1021.2	12	13

RB	NOA	Rings	logP
28	21	7	0.85

Function

Not available

Structures

SMILES:

CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@H]3[C@@H]([C@](C)(C/C=C/C(C)(C)OO)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O

2D structures:

3D structures:

Docking in target protein

Receptor: S-glycoprotein

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

Ligand: Floralginsenoside B

Vina score: -6.9

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

Step 1 - Target prediction for Floralginsenoside B: SwissTargetPrediction

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

Step 2 - Blind docking for Floralginsenoside B: 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 Floralginsenoside B to perform blind docking.