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Target
Metallo-beta-lactamase type 2
Ligand
BDBM262845
Substrate
n/a
Meas. Tech.
Class B Enzyme Assay
pH
7±n/a
IC50
10.0±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:
BDBM262845
Synonyms:
3-[4-(piperidin-4- ylamino)cyclohexyl]-2- (1H-tetrazol-5-yl)-6- (trifluoromethyl)benzene sulfonamide | US9708336, 698
Type:
Small organic molecule
Emp. Form.:
C19H26F3N7O2S
Mol. Mass.:
473.516
SMILES:
NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CCNCC2)c1-c1nnn[nH]1)C(F)(F)F |r,wU:9.8,wD:12.15,(7.34,1.13,;6,.36,;7.34,-.41,;6.77,1.69,;4.67,-.41,;4.67,-1.95,;3.33,-2.72,;2,-1.95,;2,-.41,;.67,.36,;-.67,-.41,;-2,.36,;-2,1.9,;-.67,2.67,;.67,1.9,;-3.33,2.67,;-4.67,1.9,;-6,2.67,;-7.34,1.9,;-7.34,.36,;-6,-.41,;-4.67,.36,;3.33,.36,;3.33,1.9,;2.09,2.8,;2.56,4.26,;4.1,4.26,;4.58,2.8,;6,-2.72,;7.34,-1.95,;6,-4.26,;7.34,-3.49,)|
Structure:
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