Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors.

Article Details

Citation

Copy to clipboard

Thiry A, Ledecq M, Cecchi A, Frederick R, Dogne JM, Supuran CT, Wouters J, Masereel B

Ligand-based and structure-based virtual screening to identify carbonic anhydrase IX inhibitors.

Bioorg Med Chem. 2009 Jan 15;17(2):553-7. doi: 10.1016/j.bmc.2008.11.071. Epub 2008 Dec 6.

PubMed ID

19097911 [ View in PubMed

]

Abstract

A three-dimensional pharmacophore model of CA IX inhibitors was generated and used to screen the ZINC database of commercially available compounds. The hits were docked in a CA IX homology model. By visualizing the binding mode and score of these compounds, six derivatives were selected and evaluated for their inhibitory potency against CA IX. A highly active CA IX inhibitor was identified which may be used as a lead to design novel such derivatives.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
4-(2-AMINOETHYL)BENZENESULFONAMIDE	Carbonic anhydrase 2	Ki (nM)	160	N/A	N/A	Details
Acetazolamide	Carbonic anhydrase 1	Ki (nM)	900	N/A	N/A	Details
Acetazolamide	Carbonic anhydrase 2	Ki (nM)	12	N/A	N/A	Details