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Target
Metallo-beta-lactamase type 2
Ligand
BDBM262837
Substrate
n/a
Meas. Tech.
Class B Enzyme Assay
pH
7±n/a
IC50
12.6±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:
BDBM262837
Synonyms:
3-{4-[(4- aminocyclohexyl)amino] cyclohexyl}-2-(1H- tetrazol-5-yl)-6- (trifluoromethyl)benzene sulfonamide | US9708336, 690
Type:
Small organic molecule
Emp. Form.:
C20H28F3N7O2S
Mol. Mass.:
487.542
SMILES:
NC1CCC(CC1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F |r,wU:11.15,wD:8.8,(-8,-.41,;-6.67,.36,;-6.67,1.9,;-5.33,2.67,;-4,1.9,;-4,.36,;-5.33,-.41,;-2.67,2.67,;-1.33,1.9,;-1.33,.36,;,-.41,;1.33,.36,;1.33,1.9,;,2.67,;2.67,-.41,;2.67,-1.95,;4,-2.72,;5.33,-1.95,;5.33,-.41,;4,.36,;4,1.9,;2.76,2.8,;3.23,4.26,;4.77,4.26,;5.25,2.8,;6.67,.36,;8,1.13,;8,-.41,;7.44,1.69,;6.67,-2.72,;8,-1.95,;6.67,-4.26,;8,-3.49,)|
Structure:
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