DrugDevCovid19

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

LaBECFar-3

ID MW HBD HBA
DDC127  536.425
RB NOA Rings logP
131153.49

Function

Not available

Structures

SMILES:

COc1ccc(CNC(=O)C(c2ccc(C)o2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: LaBECFar-3

Vina score: -7.5

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

Step 1 - Target prediction for LaBECFar-3: 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-3 in the SMILES input box.

Step 2 - Blind docking for LaBECFar-3: 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-3 to perform blind docking.