Entrectinib
Function
DrugBank ID:
Description:
Entrectinib is a tropomyosin receptor tyrosine kinase (TRK) TRKA, TRKB, TRKC, proto-oncogene tyrosine-protein kinase ROS1, and anaplastic lymphoma kinase (ALK) inhibitor.It was approved by the FDA in August 2019 for use in the treatment of ROS1-positive metastatic non-small cell lung cancer and NTRK gene fusion positive solid tumors.Entrectinib's approved use is meant as a last line of therapy due to its accelerated approval based on early trial data. This therapy offers benefit over similar ALK inhibitors such asalectinib,ceritinib, andlorlatinibdue to a wider range of targets. [DrugBank]
Targets:
High affinity nerve growth factor receptor (Humans); BDNF/NT-3 growth factors receptor (Humans); NT-3 growth factor receptor (Humans); Proto-oncogene tyrosine-protein kinase ROS (Humans); Tyrosine-protein kinase JAK2 (Humans); Activated CDC42 kinase 1 (Humans) [DrugBank]
Pharmacodynamics:
Entrectinib and its active metabolite suppress several pathways which contribute to cell survival and proliferation.2,4,5,6,7 This suppression shifts the balance in favor of apoptosis thereby preventing cancer cell growth and shrinking tumors. [DrugBank]
Structures
Docking in target protein
Off-target analysis based on ligand similarity (Homo sapiens)
Step 1 - Target prediction for Entrectinib: SwissTargetPrediction
Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Entrectinib in the SMILES input box.
Step 2 - Blind docking for Entrectinib: 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 Entrectinib to perform blind docking.