DrugDevCovid19

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

Galangin-3-rutinoside

ID	MW	HBD	HBA
51346152	578.5	8	9

RB	NOA	Rings	logP
14	14	5	-0.57

Function

Not available

Structures

SMILES:

C[C@@H]1O[C@@H](OC[C@H]2OC(Oc3c(-c4ccccc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

2D structures:

3D structures:

Docking in target protein

Receptor: S-glycoprotein

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

Ligand: Galangin-3-rutinoside

Vina score: -7

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

Step 1 - Target prediction for Galangin-3-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 Galangin-3-rutinoside in the SMILES input box.

Step 2 - Blind docking for Galangin-3-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 Galangin-3-rutinoside to perform blind docking.