DrugDevCovid19

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

IH-020

ID	MW	HBD	HBA
DDC54	400.1	2	4

RB	NOA	Rings	logP
9	6	2	3.27

Function

Not available

Structures

SMILES:

O=C([O-])CC[C@H](NC(=O)Cc1ccccc1Br)C(=O)Nc1ccccc1

2D structures:

3D structures:

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: IH-020

Vina score: -7.5

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

Step 1 - Target prediction for IH-020: 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-020 in the SMILES input box.

Step 2 - Blind docking for IH-020: 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-020 to perform blind docking.