DrugDevCovid19

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

Poziotinib

ID MW HBD HBA
25127713  491.313
RB NOA Rings logP
7745.36

Function

DrugBank ID:

DB12114


Description:

Poziotinib has been used in trials studying the treatment of Breast Cancer, Metastatic Breast Cancer, Increased Drug Resistance, Adenocarcinoma of Lung Stage IV, and Adenocarcinoma of Lung Stage IIIB, among others. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Poziotinib

Vina score: -8.2

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

Step 1 - Target prediction for Poziotinib: SwissTargetPrediction

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

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