DrugDevCovid19

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

DB02388

ID MW HBD HBA
447873  513.523
RB NOA Rings logP
7656.01

Function

DrugBank ID:

DB02388


Description:

Not Available [DrugBank]

Targets:

Mitogen-activated protein kinase 10 (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: DB02388

Vina score: -7.6

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

Step 1 - Target prediction for DB02388: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of DB02388 in the SMILES input box.

Step 2 - Blind docking for DB02388: 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 DB02388 to perform blind docking.