A ready-to-use kit for a single fragment based screening project:

384 Individual compounds (5 uL each)

96 shape-diverse mixtures of 4 (5 uL each)

PDB and dictionary files for structure refinement

Individual compounds are dissolved in DMSO at ca. 200 mM, mixtures of 4 are at ca. 50 mM. Supplied in 5 96-well trays. Dilute library with protein crystallization solution to make soak solutions for a complete structure based fragment screening project. Includes CD-ROM containing a full description of each fragment including pdb and cif files for fitting and refinement with MIFit, CCP4 and other popular crystallographic software.

ActiveSight Fragment Library I consists of small fragments of "drug-like" molecules used to probe the functionality and shape of a protein binding site. The small size of the fragments allows "room to grow" through chemical elaboration to generate novel leads with high potency.

The majority of the compounds in library I consist of a single rigid core decorated with 1-3 short side groups. Average molecular weight of 142 Da; 95% of library members have weights in the range of 90-220 Da. Scaffolds include benzenes, pyridines, pyrimidines, indoles, indazoles, benzimidazoles, purines, pyrazoles, pteridines, cyclohexanes, napthalenes, quinolines, isoquinolines, quinazolines, piperidines, isoxazoles, oxazoles, thiazoles, and furans.

Sidegroups include -NH2, -OH, -CH3, -C(=O)(-NH2), -Br, -C-NH2, =O, -C(=O)(-OH), -F, -Cl, -SH, -CF3, -C(=O)(-NHOH),=NH,-C(=NH)(-NH2), -S(=O)(=O)(-NH2), -C(=O)(-CH3), -O-CH3, -C-OH

The fragments can be used singly or as mixtures to decrease the number of soaks and data sets needed. All of the fragments are commercially available for further chemical synthesis. Buying the library pre-made in plates will save considerable time and effort.