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PDBsum entry 4mds
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Hydrolase/hydrolase inhibitor
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PDB id
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4mds
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References listed in PDB file
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Key reference
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Title
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Discovery of n-(Benzo[1,2,3]triazol-1-Yl)-N-(Benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (sars-Cov) 3clpro inhibitors: identification of ml300 and noncovalent nanomolar inhibitors with an induced-Fit binding.
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Authors
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M.Turlington,
A.Chun,
S.Tomar,
A.Eggler,
V.Grum-Tokars,
J.Jacobs,
J.S.Daniels,
E.Dawson,
A.Saldanha,
P.Chase,
Y.M.Baez-Santos,
C.W.Lindsley,
P.Hodder,
A.D.Mesecar,
S.R.Stauffer.
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Ref.
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Bioorg Med Chem Lett, 2013,
23,
6172-6177.
[DOI no: ]
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PubMed id
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Abstract
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Herein we report the discovery and SAR of a novel series of SARS-CoV 3CLpro
inhibitors identified through the NIH Molecular Libraries Probe Production
Centers Network (MLPCN). In addition to ML188, ML300 represents the second probe
declared for 3CLpro from this collaborative effort. The X-ray structure of
SARS-CoV 3CLpro bound with a ML300 analog highlights a unique induced-fit
reorganization of the S2-S4 binding pockets leading to the first sub-micromolar
noncovalent 3CLpro inhibitors retaining a single amide bond.
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