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TargetBeta-lactamase NDM-1
LigandBDBM262842
Substrate/Competitorn/a
Meas. Tech.Class B Enzyme Assay
pH7±n/a
IC50 13.6±n/a nM
Commentsextracted
Citation Mandal, MTang, HXiao, LSu, JLi, GYang, SPan, WTang, HDeJesus, RHicks, JLombardo, MChu, HHagmann, WPasternak, AGu, XJiang, JDong, SDing, FLondon, CBiswas, DYoung, KHunter, DNZhao, ZYang, D Metallo-beta-lactamase inhibitors US Patent US9708336 Publication Date 7/18/2017
More Info.:Get all data from this article,  Assay Method
 
Beta-lactamase NDM-1
Name:Beta-lactamase NDM-1
Synonyms:B2 metallo-beta-lactamase | Beta-lactamase type II | Metallo-beta-lactamase NDM-1 | Metallo-beta-lactamase type 2 | Metallo-beta-lactamase type II | NDM-1 | New Delhi metallo-beta-lactamase-1 | blaNDM-1
Type:PROTEIN
Mol. Mass.:28498.15
Organism:Klebsiella pneumoniae
Description:ChEMBL_103887
Residue:270
Sequence:
MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQ
HTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTH
AHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPL
KVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAF
PKASMIVMSHSAPDSRAAITHTARMADKLR
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  Blast E-value cutoff:
BDBM262842
NameBDBM262842
Synonyms:3-[4-(azepan-4- ylamino)cyclohexyl]-2- (1H-tetrazol-5-yl)-6- (trifluoromethyl)benzene sulfonamide | US9708336, 695
TypeSmall organic molecule
Emp. Form.C20H28F3N7O2S
Mol. Mass.487.542
SMILESNS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CCCNCC2)c1-c1nnn[nH]1)C(F)(F)F |r,wU:9.8,wD:12.15,(7.69,1.13,;6.35,.36,;7.69,-.41,;7.12,1.69,;5.02,-.41,;5.02,-1.95,;3.69,-2.72,;2.35,-1.95,;2.35,-.41,;1.02,.36,;-.31,-.41,;-1.65,.36,;-1.65,1.9,;-.31,2.67,;1.02,1.9,;-2.98,2.67,;-4.31,1.9,;-5.52,2.86,;-7.02,2.51,;-7.69,1.13,;-7.02,-.26,;-5.52,-.61,;-4.31,.36,;3.69,.36,;3.69,1.9,;2.44,2.8,;2.92,4.26,;4.46,4.26,;4.93,2.8,;6.35,-2.72,;7.69,-1.95,;6.35,-4.26,;7.69,-3.49,)|
Structure
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