DrugDevCovid19

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

Limonin glucoside

ID	MW	HBD	HBA
24820753	650.7	5	8

RB	NOA	Rings	logP
11	14	7	-0.61

Function

Not available

Structures

SMILES:

CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccoc2)[C@@]12O[C@@H]2C(=O)O

2D structures:

3D structures:

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Limonin glucoside

Vina score: -7

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

Step 1 - Target prediction for Limonin glucoside: SwissTargetPrediction

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

Step 2 - Blind docking for Limonin glucoside: 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 Limonin glucoside to perform blind docking.