DrugDevCovid19

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

Schaftoside

ID	MW	HBD	HBA
442658	564.5	10	11

RB	NOA	Rings	logP
14	14	5	-2.19

Function

Not available

Structures

SMILES:

O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Schaftoside

Vina score: -8

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

Step 1 - Target prediction for Schaftoside: SwissTargetPrediction

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

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