DrugDevCovid19

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

Indican

ID MW HBD HBA
441564  295.354
RB NOA Rings logP
773-0.11

Function

Not available

Structures

SMILES:

OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Indican

Vina score: -7.5

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

Step 1 - Target prediction for Indican: SwissTargetPrediction

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

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