Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetBeta-lactamase NDM-1
LigandBDBM262831
Substrate/Competitorn/a
Meas. Tech.Class B Enzyme Assay
pH7±n/a
IC50 38.6±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
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM262831
NameBDBM262831
Synonyms:3-{4-[(4aS,8aS)- decahydroisoquinolin-6- ylamino]cyclohexyl}-2- (1H-tetrazol-5-yl)-6- (trifluoromethyl)benzene sulfonamide | US9708336, 684
TypeSmall organic molecule
Emp. Form.C23H32F3N7O2S
Mol. Mass.527.606
SMILESNS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC[C@@H]3CNCC[C@H]3C2)c1-c1nnn[nH]1)C(F)(F)F |r,wU:9.8,24.26,wD:12.15,19.19,(8.67,1.13,;7.34,.36,;8.67,-.41,;8.11,1.69,;6,-.41,;6,-1.95,;4.67,-2.72,;3.33,-1.95,;3.33,-.41,;2,.36,;.67,-.41,;-.67,.36,;-.67,1.9,;.67,2.67,;2,1.9,;-2,2.67,;-3.33,1.9,;-3.33,.36,;-4.67,-.41,;-6,.36,;-7.34,-.41,;-8.67,.36,;-8.67,1.9,;-7.34,2.67,;-6,1.9,;-4.67,2.67,;4.67,.36,;4.67,1.9,;3.42,2.8,;3.9,4.26,;5.44,4.26,;5.91,2.8,;7.34,-2.72,;8.67,-1.95,;7.34,-4.26,;8.67,-3.49,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
n/a