DrugDevCovid19

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

Compound 5h

ID MW HBD HBA
DDC124  542.445
RB NOA Rings logP
131054.71

Function

Not available

Structures

SMILES:

COc1cccc2[nH]c(C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C[C@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)cc12

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Compound 5h

Vina score: -8.4

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

Step 1 - Target prediction for Compound 5h: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Compound 5h in the SMILES input box.

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