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PDBsum entry 4qd6
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Transferase/transferase inhibitor
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PDB id
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4qd6
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References listed in PDB file
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Key reference
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Title
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Design, Synthesis and structure-Activity relationships of a novel class of sulfonylpyridine inhibitors of interleukin-2 inducible t-Cell kinase (itk).
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Authors
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G.Trani,
J.J.Barker,
S.M.Bromidge,
F.A.Brookfield,
J.D.Burch,
Y.Chen,
C.Eigenbrot,
A.Heifetz,
M.H.Ismaili,
A.Johnson,
T.M.Krülle,
C.H.Mackinnon,
R.Maghames,
P.A.Mcewan,
C.A.Montalbetti,
D.F.Ortwine,
Y.Pérez-Fuertes,
D.G.Vaidya,
X.Wang,
A.A.Zarrin,
Z.Pei.
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Ref.
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Bioorg Med Chem Lett, 2014,
24,
5818-5823.
[DOI no: ]
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PubMed id
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Abstract
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Starting from benzylpyrimidine 2, molecular modeling and X-ray crystallography
were used to design highly potent inhibitors of Interleukin-2 inducible T-cell
kinase (ITK). Sulfonylpyridine 4i showed sub-nanomolar affinity against ITK, was
selective versus Lck and its activity in the Jurkat cell-based assay was greatly
improved over 2.
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