DrugDevCovid19

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

IH-009

ID	MW	HBD	HBA
DDC51	364.1	2	4

RB	NOA	Rings	logP
9	6	1	2.51

Function

Not available

Structures

SMILES:

CC(C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)Cc1ccc(Br)cc1

2D structures:

3D structures:

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: IH-009

Vina score: -6.9

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

Step 1 - Target prediction for IH-009: 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-009 in the SMILES input box.

Step 2 - Blind docking for IH-009: 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-009 to perform blind docking.