DrugDevCovid19

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

Luteolin 7-rutinoside

ID	MW	HBD	HBA
44258082	594.5	9	10

RB	NOA	Rings	logP
15	15	5	-0.19

Function

Not available

Structures

SMILES:

CC1O[C@@H](OCC2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)C(O)[C@@H](O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O

2D structures:

3D structures:

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Luteolin 7-rutinoside

Vina score: -8.1

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

Step 1 - Target prediction for Luteolin 7-rutinoside: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Luteolin 7-rutinoside in the SMILES input box.

Step 2 - Blind docking for Luteolin 7-rutinoside: 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 Luteolin 7-rutinoside to perform blind docking.