DrugDevCovid19

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

Indigo

ID	MW	HBD	HBA
10215	262.3	2	2

RB	NOA	Rings	logP
2	4	4	2.73

Function

Not available

Structures

SMILES:

O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Indigo

Vina score: -7.4

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

Step 1 - Target prediction for Indigo: SwissTargetPrediction

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

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