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Target
Metallo-beta-lactamase type 2
Ligand
BDBM262979
Substrate
n/a
Meas. Tech.
Class B Enzyme Assay
pH
7±n/a
IC50
0.501±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:
BDBM262979
Synonyms:
3-((1r,4r)-4-(piperidin-4-yl)cyclohexyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide | US9708336, 832
Type:
Small organic molecule
Emp. Form.:
C19H25F3N6O2S
Mol. Mass.:
458.501
SMILES:
NS(=O)(=O)c1c(ccc([C@H]2CCC(CC2)C2CCNCC2)c1-c1nnn[nH]1)C(F)(F)F |r,wD:9.8,(5.6,7.15,;4.27,7.92,;5.04,9.26,;4.67,6.43,;2.94,7.15,;2.98,5.58,;1.6,4.84,;.27,5.61,;.27,7.15,;-1.22,7.55,;-2.7,7.13,;-4.19,7.55,;-4.96,6.22,;-3.48,6.64,;-1.99,6.22,;-4.96,4.68,;-6.29,3.91,;-6.29,2.37,;-4.96,1.6,;-3.63,2.37,;-3.63,3.91,;1.6,7.92,;1.6,9.46,;.36,10.37,;.83,11.83,;2.37,11.83,;2.85,10.37,;4.32,4.81,;5.65,4.04,;3.55,3.48,;5.46,5.84,)|
Structure:
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