DrugDevCovid19

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

KT203

ID	MW	HBD	HBA
53364510	466.5	1	5

RB	NOA	Rings	logP
8	7	5	5.26

Function

Not available

Structures

SMILES:

O=C(O)c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cc2)c1

2D structures:

3D structures:

Docking in target protein

Receptor: S-glycoprotein

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: KT203

Vina score: -7.8

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

Step 1 - Target prediction for KT203: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of KT203 in the SMILES input box.

Step 2 - Blind docking for KT203: 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 KT203 to perform blind docking.