DrugDevCovid19

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

DB07665

ID MW HBD HBA
9867609  435.443
RB NOA Rings logP
11920.97

Function

DrugBank ID:

DB07665


Description:

Not Available [DrugBank]

Targets:

Prothrombin (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCCON=C(N)N

2D structures:  

3D structures:  

Docking in target protein

Receptor: PL-PRO

Docking Site: S3/S4 pockets

Ligand: DB07665

Vina score: -8.6

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

Step 1 - Target prediction for DB07665: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of DB07665 in the SMILES input box.

Step 2 - Blind docking for DB07665: 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 DB07665 to perform blind docking.