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PDBsum entry 3lc5
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Hydrolase/hydrolase inhibitor
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PDB id
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3lc5
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References listed in PDB file
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Key reference
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Title
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Structure based drug design: development of potent and selective factor ixa (fixa) inhibitors.
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Authors
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S.Wang,
R.Beck,
A.Burd,
T.Blench,
F.Marlin,
T.Ayele,
S.Buxton,
C.Dagostin,
M.Malic,
R.Joshi,
J.Barry,
M.Sajad,
C.Cheung,
S.Shaikh,
S.Chahwala,
C.Chander,
C.Baumgartner,
H.P.Holthoff,
E.Murray,
M.Blackney,
A.Giddings.
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Ref.
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J Med Chem, 2010,
53,
1473-1482.
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PubMed id
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Abstract
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On the basis of our understanding on the binding interactions of the
benzothiophene template within the FIXa active site by X-ray crystallography and
molecular modeling studies, we developed our SAR strategy by targeting the
4-position of the template to access the S1 beta and S2-S4 sites. A number of
highly selective and potent factor Xa (FXa) and FIXa inhibitors were identified
by simple switch of functional groups with conformational changes toward the
S2-S4 sites.
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