DrugDevCovid19

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

Narcissoside

ID	MW	HBD	HBA
5481663	624.5	9	10

RB	NOA	Rings	logP
16	16	5	-0.01

Function

Not available

Structures

SMILES:

COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Narcissoside

Vina score: -8.8

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

Step 1 - Target prediction for Narcissoside: SwissTargetPrediction

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

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