DrugDevCovid19

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

Cichoriin

ID	MW	HBD	HBA
442101	340.3	5	6

RB	NOA	Rings	logP
8	9	3	-0.61

Function

Not available

Structures

SMILES:

O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Cichoriin

Vina score: -7.6

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

Step 1 - Target prediction for Cichoriin: SwissTargetPrediction

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

Step 2 - Blind docking for Cichoriin: 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 Cichoriin to perform blind docking.