DrugDevCovid19

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

LaBECFar-6

ID MW HBD HBA
DDC130  528.435
RB NOA Rings logP
15944.48

Function

Not available

Structures

SMILES:

COc1ccc(CCC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: LaBECFar-6

Vina score: -7.9

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

Step 1 - Target prediction for LaBECFar-6: 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-6 in the SMILES input box.

Step 2 - Blind docking for LaBECFar-6: 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-6 to perform blind docking.