 |
PDBsum entry 4idt
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Transferase/transferase inhibitor
|
PDB id
|
|
|
|
4idt
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
References listed in PDB file
|
|
|
Key reference
|
|
|
Title
|
|
Inhibiting nf-κB-Inducing kinase (nik): discovery, Structure-Based design, Synthesis, Structure-Activity relationship, And co-Crystal structures.
|
|
|
Authors
|
|
K.Li,
L.R.Mcgee,
B.Fisher,
A.Sudom,
J.Liu,
S.M.Rubenstein,
M.K.Anwer,
T.D.Cushing,
Y.Shin,
M.Ayres,
F.Lee,
J.Eksterowicz,
P.Faulder,
B.Waszkowycz,
O.Plotnikova,
E.Farrelly,
S.H.Xiao,
G.Chen,
Z.Wang.
|
|
|
Ref.
|
|
Bioorg Med Chem Lett, 2013,
23,
1238-1244.
|
|
|
PubMed id
|
|
|
|
|
|
Abstract
|
|
|
The discovery, structure-based design, synthesis, and optimization of NIK
inhibitors are described. Our work began with an HTS hit, imidazopyridinyl
pyrimidinamine 1. We utilized homology modeling and conformational analysis to
optimize the indole scaffold leading to the discovery of novel and potent
conformationally constrained inhibitors such as compounds 25 and 28. Compounds
25 and 31 were co-crystallized with NIK kinase domain to provide structural
insights.
|
|
|
|
|
|
|
