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Chelator Fragment Library |
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 Fragment-based lead design (FBLD) could be used to identify new metal-binding groups for metalloenzyme inhibitors. Several small-molecule chelators have been shown to effectively inhibit metalloproteins, therefore the design,
synthesis, and use of general fragment libraries based on metal chelators for FBLD applications is of great interest. Chelators demonstrate binding affinities suitable for FBLD screening and provide a diverse range of molecular platforms from which to develop lead compounds. Also, the propensity for chelators to bind metal ions allows for better prediction of their probable binding position within a protein active site in the absence of experimental structural data of the complex.
OTAVAchemicals offers you new Chelator Fragment Library that comprises 2022 compounds in total
The library contains fragments with chelating groups only.
All the compounds are in stock, cherry-picking is available.
The summary of the OTAVAchemicals Chelator Fragment Library characteristics:
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Compound amount in stock |
> 10mg |
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Parameter |
Value |
Average |
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MW |
< 300 |
220.6 |
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CLogP |
< 3 |
1.5 |
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Number of Rotatable Bonds |
≤ 3 |
1.95 |
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Number of H Donors |
≤ 3 |
1.32 |
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Number of H Acceptors |
≤ 4 |
3.0 |
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PSA |
< 80 |
61.2 |
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Number of Rings |
> 0 |
2.0 |
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LogSw |
> -5 |
-2.58 |
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Sum of Halogen Atoms |
≤ 4 |
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Compounds with "undesirable" functionalities |
Removed |
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On your request our experts will choose functionalities as appropriate groups to allow rapid chemistry to be applied to the fragments for evolution of the compounds. Custom parameter filtering is also possible.
The library (SDF, XLS, PDF format) is available on request. Feel free to contact us or use on-line form below to send an inquiry if you are interested to obtain this library or if you need more information.
Agrawal A, Johnson SL, Jacobsen JA, Miller MT, Chen LH, Pellecchia M, Cohen SM. Chelator fragment libraries for targeting metalloproteinases. ChemMedChem. 2010 5(2):195-9.
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