Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetBeta-lactamase NDM-1
LigandBDBM262847
Substrate/Competitorn/a
Meas. Tech.Class B Enzyme Assay
pH7±n/a
IC50 3.94±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
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM262847
NameBDBM262847
Synonyms:3-{4-[(2- aminoethyl)amino]cyclo- hexyl}-2-(1H-tetrazol-5- yl)-6- (trifluoromethyl)benzene sulfonamide | US9708336, 700
TypeSmall organic molecule
Emp. Form.C16H22F3N7O2S
Mol. Mass.433.452
SMILESNCCN[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F |r,wU:7.10,wD:4.3,(-4.67,-.41,;-6,.36,;-6,1.9,;-4.67,2.67,;-3.33,1.9,;-3.33,.36,;-2,-.41,;-.67,.36,;-.67,1.9,;-2,2.67,;.67,-.41,;.67,-1.95,;2,-2.72,;3.33,-1.95,;3.33,-.41,;2,.36,;2,1.9,;.75,2.8,;1.23,4.26,;2.77,4.26,;3.25,2.8,;4.67,.36,;6,1.13,;6,-.41,;5.44,1.69,;4.67,-2.72,;6,-1.95,;4.67,-4.26,;6,-3.49,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
n/a