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Target
Metallo-beta-lactamase type 2
Ligand
BDBM262739
Substrate
n/a
Meas. Tech.
Class B Enzyme Assay
pH
7±n/a
IC50
8.60±n/a nM
Comments
extracted
Citation
 Mandal, M; Tang, H; Xiao, L; Su, J; Li, G; Yang, S; Pan, W; Tang, H; DeJesus, R; Hicks, J; Lombardo, M; Chu, H; Hagmann, W; Pasternak, A; Gu, X; Jiang, J; Dong, S; Ding, F; London, C; Biswas, D; Young, K; Hunter, DN; Zhao, Z; Yang, D Metallo-beta-lactamase inhibitors US Patent  US9708336 Publication Date 7/18/2017 
Target
Name:
Metallo-beta-lactamase type 2
Synonyms:
B2 metallo-beta-lactamase | BLAN1_KLEPN | Beta-lactamase NDM-1 | 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:
MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR
  
Inhibitor
Name:
BDBM262739
Synonyms:
3-((1s,4s)-4- (aminomethyl)cyclohexyl)-6-(2- (piperidin-4-yl)ethyl)-2-(1H- tetrazol-5- yl)benzenesulfonamide | US9708336, 592
Type:
Small organic molecule
Emp. Form.:
C21H33N7O2S
Mol. Mass.:
447.597
SMILES:
NC[C@H]1CC[C@H](CC1)c1ccc(CCC2CCNCC2)c(c1-c1nnn[nH]1)S(N)(=O)=O |r,wU:5.8,2.1,(-8.18,-4,;-7.78,-2.51,;-6.3,-2.11,;-5.9,-.62,;-4.41,-.23,;-3.32,-1.31,;-3.72,-2.8,;-5.21,-3.2,;-1.83,-.92,;-.74,-2,;.74,-1.61,;1.14,-.12,;2.63,.28,;3.72,-.81,;5.21,-.41,;6.3,-1.5,;7.78,-1.1,;8.18,.39,;7.09,1.48,;5.6,1.08,;.05,.97,;-1.43,.57,;-2.52,1.66,;-3.99,1.18,;-4.89,2.43,;-3.99,3.68,;-2.52,3.2,;.45,2.46,;1.79,3.23,;.45,4,;1.94,2.06,)|
Structure:
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