DrugDevCovid19

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

LaBECFar-17

ID MW HBD HBA
DDC134  283.112
RB NOA Rings logP
4323.37

Function

Not available

Structures

SMILES:

O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1cccnc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: LaBECFar-17

Vina score: -6.4

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

Step 1 - Target prediction for LaBECFar-17: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of LaBECFar-17 in the SMILES input box.

Step 2 - Blind docking for LaBECFar-17: 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 LaBECFar-17 to perform blind docking.