About: 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 non-covalent nanomolar inhibitors with an induced-fit binding

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About: 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 non-covalent nanomolar inhibitors with an induced-fit binding Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	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 non-covalent nanomolar inhibitors with an induced-fit binding
Creator	Chase, Peter Eggler, Aimee Hodder, Peter Jacobs, Jon Mesecar, Andrew Tomar, Sakshi Turlington, Mark Chun, Aspen Dawson, Eric Grum-Tokars, Valerie Saldanha, Adrian Baez-Santos, Yahira Daniels, J Lindsley, Craig Stauffer, Shaun
Source	Elsevier; Medline; PMC
abstract	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 S(2)-S(4) binding pockets leading to the first sub-micromolar non-covalent 3CLpro inhibitors retaining a single amide bond.
has issue date	2013-11-01(xsd:dateTime)
bibo:doi	10.1016/j.bmcl.2013.08.112
bibo:pmid	24080461
has license	bronze-oa
sha1sum (hex)	b0bed3eb8cf626db34e6d7a92b304ee1e7212018
schema:url	https://doi.org/10.1016/j.bmcl.2013.08.112
resource representing a document's title	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 non-covalent nanomolar inhibitors with an induced-fit binding
has PubMed Central identifier	PMC3878165
has PubMed identifier	24080461
schema:publication	Bioorganic & Medicinal Chemistry Letters
resource representing a document's body	covid:b0bed3eb8cf626db34e6d7a92b304ee1e7212018#body_text
is schema:about of	named entity 'INDUCED-FIT' named entity '5B1' named entity 'DISCOVERY' named entity 'CARBOXAMIDES' named entity '3CLPRO INHIBITORS' named entity 'IDO' named entity 'IDENTIFICATION' named entity 'NANOMOLAR' named entity 'BINDING' named entity 'INHIBITORS' named entity 'SEVERE ACUTE RESPIRATORY SYNDROME CORONAVIRUS' named entity 'benzyl' named entity 'benzo' named entity 'SARS-CoV' named entity 'noncovalent' named entity 'sodium azide' named entity 'Eurofins' named entity 'amine' named entity 'chloride' named entity 'chloride' named entity 'DMPK' named entity 'micromolar' named entity '13i' named entity 'amide' named entity 'SARS-CoV' named entity 'hydroxyl groups' named entity 'nitrogen' named entity 'acid chloride' named entity 'ester' named entity 'etiological agent' named entity 'aniline' named entity 'pyridyl' named entity 'side-chains' named entity 'antiviral agents' named entity 'P450' named entity 'amu' named entity 'acetylene' named entity 'polyprotein' named entity 'Cys' named entity 'Scripps Research Institute' named entity 'sterically hindered' named entity 'X-ray' named entity 'acetamide' named entity 'benzotriazole' named entity 'pyrrole' named entity 'chromatography' named entity 'Xray' named entity 'cyclopropyl' named entity 'Ugi reaction' named entity 'Glu' named entity 'carboxylic acid' named entity 'lipophilicity' named entity 'plasma protein binding' named entity 'Suzuki cross-coupling' named entity 'chloride' named entity 'amide' named entity 'proteases' named entity 'chymotrypsin' named entity 'virus' named entity 'Thr' named entity 'SARS' named entity 'HATU' named entity 'protease' named entity 'acylation' named entity 'Phe' named entity 'Middle East respiratory syndrome coronavirus' named entity 'liver'

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