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PDBsum entry 5oip
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Oxidoreductase
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PDB id
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5oip
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References listed in PDB file
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Key reference
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Title
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Screening of a novel fragment library with functional complexity against mycobacterium tuberculosis inha.
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Authors
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F.Prati,
F.Zuccotto,
D.Fletcher,
M.A.Convery,
R.Fernandez-Menendez,
R.Bates,
L.Encinas,
J.Zeng,
C.W.Chung,
P.De dios anton,
A.Mendoza-Losana,
C.Mackenzie,
S.R.Green,
M.Huggett,
D.Barros,
P.G.Wyatt,
P.C.Ray.
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Ref.
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ChemMedChem, 2018,
13,
672-677.
[DOI no: ]
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PubMed id
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Abstract
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Our findings reported herein provide support for the benefits of including
functional group complexity (FGC) within fragments when screening against
protein targets such as Mycobacterium tuberculosis InhA. We show that InhA
fragment actives with FGC maintained their binding pose during elaboration.
Furthermore, weak fragment hits with functional group handles also allowed for
facile fragment elaboration to afford novel and potent InhA inhibitors with good
ligand efficiency metrics for optimization.
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