DrugDevCovid19

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

Cryptoquindoline

ID MW HBD HBA
9981100  448.502
RB NOA Rings logP
1486.76

Function

Not available

Structures

SMILES:

Cn1c2c3ccccc3nc-2c(-n2c3ccccc3c3nc4ccccc4cc32)c2ccccc21

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Cryptoquindoline

Vina score: -9.7

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

Step 1 - Target prediction for Cryptoquindoline: SwissTargetPrediction

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

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