DrugDevCovid19

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

IH-046

ID MW HBD HBA
DDC61  416.325
RB NOA Rings logP
9732.01

Function

Not available

Structures

SMILES:

O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)[O-])NC1CCCCC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: IH-046

Vina score: -8.6

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

Step 1 - Target prediction for IH-046: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of IH-046 in the SMILES input box.

Step 2 - Blind docking for IH-046: 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 IH-046 to perform blind docking.