DrugDevCovid19

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

DB02747

ID MW HBD HBA
5288637  483.664
RB NOA Rings logP
17102-0.69

Function

DrugBank ID:

DB02747


Description:

Not Available [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)Nc1ccccc1)C(=O)O

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: DB02747

Vina score: -8

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

Step 1 - Target prediction for DB02747: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of DB02747 in the SMILES input box.

Step 2 - Blind docking for DB02747: 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 DB02747 to perform blind docking.