NCI 3D database

Bcl-2 is one of the many factors that control apoptosis, and overexpression of Bcl-2 has been observed in many different cancers. A homology model of Bcl-2 was derived from the NMR 3D structure of the Bcl-XL complex with a Bak BH3 peptide. This model served to search the NCI 3D database of 206,876 organic compounds for potential Bcl-2 inhibitors, which bind to the Bak BH3 binding site of Bcl-2. Full conformational flexibility of the ligands was taken into account in the program DOCK. Thirty-five potential inhibitors were tested, and seven of them had IC50 values from 1.6 to W.OpM. One of... 

NCI-3D database - Search the NCI-3D database of over 126,000 compounds from ChemWeb.com via a substructure, similarity, or exact match query on the chemical structure. 

NCI. http //dtp.nci.nih.gov/docs/ 3d database/structural Jnformation / smiles strings.html, 2004. 

National Cancer Institute database (NCI 3D), dtp.nci.nih.gov (Developmental Therapeutics Program NCI/NIH). 

The NCI DIS 3D database (http //dtp.nci.nih.gov/docs/3d database/dis3d.html) is a collection of 3D structures for over 400,000 compounds which was built and is maintained by the Developmental Therapuetics Program Division of Cancer... 

The JME can also serve as a query input tool for structure databases by allowing creation of complex substructure queries (Figure 2-130), which are automatically translated into SMARTS [22]. With the help of simple HTML-format elements the creation of 3D structure queries is also possible, as were used in the 3D pharmacophore searches in the NCI database system [129]. Creation of reac-... 

CAS = Chemical Abstracts Service CCDC = Cambridge Crystallographic Data Centre CFS = conformationally flexible (3D) searching CIR = chemical information retrieval CSD = Cambridge Structural Database (CCDC) IR = information retrieval NCI = National Cancer Institute PDB = Protein Data Bank (Brookhaven) STN = Science and Technology Network. 

This section will describe examples of a variety of different types of 2D and 3D chemical structure databases and data collections. These range from comprehensive collections of small organic molecules (CAS registry file and Beilstein), to specialized collections of analytically derived 3D structures (CSD and PDB), to commercial reagent catalogs (ACD), to prospective and actual pharmaceutical entities (MDDR, NCI, and the typical corporate pharmaceutical database). Access to all but proprietary collections is available for a fee. For additional information, see also Online Databases in Chemistry. 

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