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PDBsum entry 2q1j
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References listed in PDB file
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Key reference
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Title
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The discovery of glycine and related amino acid-Based factor xa inhibitors.
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Authors
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J.T.Kohrt,
K.J.Filipski,
W.L.Cody,
C.F.Bigge,
F.La,
K.Welch,
T.Dahring,
J.W.Bryant,
D.Leonard,
G.Bolton,
L.Narasimhan,
E.Zhang,
J.T.Peterson,
S.Haarer,
V.Sahasrabudhe,
N.Janiczek,
S.Desiraju,
M.Hena,
C.Fiakpui,
N.Saraswat,
R.Sharma,
S.Sun,
S.N.Maiti,
R.Leadley,
J.J.Edmunds.
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Ref.
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Bioorg Med Chem Lett, 2006,
14,
4379-4392.
[DOI no: ]
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PubMed id
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Abstract
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Herein, we report on the identification of three potent glycine and related
amino acid-based series of FXa inhibitors containing a neutral P1 chlorophenyl
pharmacophore. A X-ray crystal structure has shown that constrained glycine
derivatives with optimized N-substitution can greatly increase hydrophobic
interactions in the FXa active site. Also, the substitution of a pyridone ring
for a phenylsulfone ring in the P4 sidechain resulted in an inhibitor with
enhanced oral bioavailability.
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