DrugDevCovid19

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

a-ketoamide-11r

ID	MW	HBD	HBA
DDC25	572.7	4	5

RB	NOA	Rings	logP
16	9	4	4.63

Function

Not available

Structures

SMILES:

O=C(/C=C/c1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: a-ketoamide-11r

Vina score: -8.7

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

Step 1 - Target prediction for a-ketoamide-11r: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of a-ketoamide-11r in the SMILES input box.

Step 2 - Blind docking for a-ketoamide-11r: 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 a-ketoamide-11r to perform blind docking.