DrugDevCovid19

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

DB07451

ID MW HBD HBA
445332  422.234
RB NOA Rings logP
8633.28

Function

DrugBank ID:

DB07451


Description:

Not Available [DrugBank]

Targets:

Gag-Pol polyprotein () [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(Br)cn2)c1O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: DB07451

Vina score: -7.4

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

Step 1 - Target prediction for DB07451: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of DB07451 in the SMILES input box.

Step 2 - Blind docking for DB07451: 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 DB07451 to perform blind docking.