DrugDevCovid19

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

LaBECar-1

ID MW HBD HBA
DDC126  508.425
RB NOA Rings logP
131044.00

Function

Not available

Structures

SMILES:

CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: LaBECar-1

Vina score: -8.6

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

Step 1 - Target prediction for LaBECar-1: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of LaBECar-1 in the SMILES input box.

Step 2 - Blind docking for LaBECar-1: 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 LaBECar-1 to perform blind docking.