Pharmacophore modeling and virtual screening studies for new VEGFR-2 kinase inhibitors.
Article Details
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Lee K, Jeong KW, Lee Y, Song JY, Kim MS, Lee GS, Kim Y
Pharmacophore modeling and virtual screening studies for new VEGFR-2 kinase inhibitors.
Eur J Med Chem. 2010 Nov;45(11):5420-7. doi: 10.1016/j.ejmech.2010.09.002. Epub 2010 Sep 15.
- PubMed ID
- 20869793 [ View in PubMed]
- Abstract
Virtual screening was performed to determine potent vascular endothelial growth factor receptor (VEGFR)-2 kinase inhibitors. A database of approximately 820,000 commercial compounds was used for screening, and 100 compounds were chosen as candidate VEGFR-2 inhibitors through pharmacophore modeling and docking studies. These 100 compounds were purchased to test their biological activities: 10 compounds were found to inhibit the enzyme, with IC(50) values ranging from 10 to 1 muM. Compound 1, which has a triazinoindole ring, inhibited the enzymatic activity of VEGFR-2, with an IC(50) value of about 1.6 muM, making it the most potent inhibitor of this enzyme. The triazinoindole derivative may therefore serve as the starting point in the design of new VEGFR-2 kinase inhibitors.
DrugBank Data that Cites this Article
- Binding Properties
Drug Target Property Measurement pH Temperature (°C) Cediranib Vascular endothelial growth factor receptor 2 IC 50 (nM) 4 N/A N/A Details Pazopanib Vascular endothelial growth factor receptor 2 IC 50 (nM) 30 N/A N/A Details Sorafenib Vascular endothelial growth factor receptor 2 IC 50 (nM) 90 N/A N/A Details Sunitinib Vascular endothelial growth factor receptor 2 IC 50 (nM) 9 N/A N/A Details Vatalanib Vascular endothelial growth factor receptor 2 IC 50 (nM) 37 N/A N/A Details