DrugDevCovid19

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

Diosgenin

ID	MW	HBD	HBA
99474	414.6	1	1

RB	NOA	Rings	logP
1	3	6	5.67

Function

Not available

Structures

SMILES:

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2

2D structures:

3D structures:

Docking in target protein

Receptor: Nucleoprotein

Docking Site: Predicted binding site 4

Ligand: Diosgenin

Vina score: -6.8

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

Step 1 - Target prediction for Diosgenin: SwissTargetPrediction

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

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