DrugDevCovid19

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

Floralquinquenoside D

ID	MW	HBD	HBA
23652174	817.0	10	10

RB	NOA	Rings	logP
22	15	6	3.07

Function

Not available

Structures

SMILES:

C=C(C)C(CC[C@](C)(O[C@@H]1O[C@H](CO)[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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO

2D structures:

3D structures:

Docking in target protein

Receptor: S-glycoprotein

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

Ligand: Floralquinquenoside D

Vina score: -6.4

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

Step 1 - Target prediction for Floralquinquenoside D: SwissTargetPrediction

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

Step 2 - Blind docking for Floralquinquenoside D: 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 Floralquinquenoside D to perform blind docking.