DrugDevCovid19

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

KT185

ID MW HBD HBA
53364498  519.604
RB NOA Rings logP
7765.55

Function

Not available

Structures

SMILES:

O=C(c1cccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)c1)N1CCCCC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

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

Ligand: KT185

Vina score: -8.5

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

Step 1 - Target prediction for KT185: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of KT185 in the SMILES input box.

Step 2 - Blind docking for KT185: 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 KT185 to perform blind docking.