DrugDevCovid19

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

Floralginsenoside E

ID	MW	HBD	HBA
101423533	803.0	10	10

RB	NOA	Rings	logP
21	15	6	1.14

Function

Not available

Structures

SMILES:

CC(C)(/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C)OO

2D structures:

3D structures:

Docking in target protein

Receptor: S-glycoprotein

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

Ligand: Floralginsenoside E

Vina score: -6.6

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

Step 1 - Target prediction for Floralginsenoside E: 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 E in the SMILES input box.

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