DrugDevCovid19

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

LaBECFar-9

ID MW HBD HBA
DDC132  530.445
RB NOA Rings logP
151043.91

Function

Not available

Structures

SMILES:

CCC(C)C(NC(=O)NCc1ccc(OC)cc1)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: LaBECFar-9

Vina score: -8.8

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

Step 1 - Target prediction for LaBECFar-9: 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-9 in the SMILES input box.

Step 2 - Blind docking for LaBECFar-9: 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-9 to perform blind docking.