DrugDevCovid19

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

IH-023

ID MW HBD HBA
DDC55  339.224
RB NOA Rings logP
9622.68

Function

Not available

Structures

SMILES:

O=C([O-])CC[C@H](NC(=O)Cc1ccccc1F)C(=O)Nc1ccccc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: IH-023

Vina score: -7.3

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

Step 1 - Target prediction for IH-023: 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-023 in the SMILES input box.

Step 2 - Blind docking for IH-023: 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-023 to perform blind docking.