Abstract
A potent IRAK-4 inhibitor was identified through routine project cross screening. The binding mode was inferred using a combination of in silico docking into an IRAK-4 homology model, surrogate crystal structure analysis and chemical analogue SAR.
MeSH terms
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Binding Sites
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Crystallography, X-Ray
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Drug Design*
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Enzyme Inhibitors / chemical synthesis*
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Enzyme Inhibitors / chemistry
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Enzyme Inhibitors / pharmacology*
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Imidazoles / chemical synthesis*
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Imidazoles / chemistry
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Imidazoles / pharmacology*
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Interleukin-1 Receptor-Associated Kinases / antagonists & inhibitors*
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Models, Molecular*
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Molecular Conformation
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Molecular Structure
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Pyridines / chemical synthesis*
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Pyridines / chemistry
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Pyridines / pharmacology*
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Structure-Activity Relationship
Substances
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Enzyme Inhibitors
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Imidazoles
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Pyridines
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Interleukin-1 Receptor-Associated Kinases