DrugDevCovid19

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

Pelitinib

ID MW HBD HBA
6445562  467.923
RB NOA Rings logP
9734.54

Function

DrugBank ID:

DB05524


Description:

Pelitinib (EKB-569) is a potent, low molecular weight, selective, and irreversible inhibitor of epidermal growth factor receptor (EGFR) that is being developed as an anticancer agent. [DrugBank]

Targets:

Epidermal growth factor receptor (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Pelitinib

Vina score: -7.1

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

Step 1 - Target prediction for Pelitinib: SwissTargetPrediction

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

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