DrugDevCovid19

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

Indirubin

ID MW HBD HBA
10177  262.322
RB NOA Rings logP
2442.73

Function

DrugBank ID:

DB12379


Description:

Indirubin is under investigation in clinical trial NCT01735864 (Dosage Determination Trial for Indigo Naturalis Extract in Oil Ointment). [DrugBank]

Targets:

Cytochrome P450 1A1 (Humans); Aryl hydrocarbon receptor (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

O=C1C(c2c(O)[nH]c3ccccc23)=Nc2ccccc21

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Indirubin

Vina score: -7.5

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

Step 1 - Target prediction for Indirubin: SwissTargetPrediction

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

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