DrugDevCovid19

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

GSK1838705A

ID MW HBD HBA
25182616  532.644
RB NOA Rings logP
101153.78

Function

Not available

Structures

SMILES:

CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: S-glycoprotein

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

Ligand: GSK1838705A

Vina score: -7.4

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

Step 1 - Target prediction for GSK1838705A: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of GSK1838705A in the SMILES input box.

Step 2 - Blind docking for GSK1838705A: 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 GSK1838705A to perform blind docking.