DrugDevCovid19

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

Digitoxigenin

ID	MW	HBD	HBA
4369270	374.5	2	3

RB	NOA	Rings	logP
3	4	5	2.64

Function

DrugBank ID:

DB04177

Description:

Digitoxigenin is a cardenolide which is the aglycon of digitoxin. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Digitoxigenin

Vina score: -7.1

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

Step 1 - Target prediction for Digitoxigenin: SwissTargetPrediction

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

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