DrugDevCovid19

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

LaBECFar-5

ID MW HBD HBA
DDC129  468.435
RB NOA Rings logP
13934.00

Function

Not available

Structures

SMILES:

CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: LaBECFar-5

Vina score: -7.8

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

Step 1 - Target prediction for LaBECFar-5: 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-5 in the SMILES input box.

Step 2 - Blind docking for LaBECFar-5: 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-5 to perform blind docking.