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Target
Metallo-beta-lactamase type 2
Ligand
BDBM262831
Substrate
n/a
Meas. Tech.
Class B Enzyme Assay
pH
7±n/a
IC50
38.6±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:
BDBM262831
Synonyms:
3-{4-[(4aS,8aS)- decahydroisoquinolin-6- ylamino]cyclohexyl}-2- (1H-tetrazol-5-yl)-6- (trifluoromethyl)benzene sulfonamide | US9708336, 684
Type:
Small organic molecule
Emp. Form.:
C23H32F3N7O2S
Mol. Mass.:
527.606
SMILES:
NS(=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:
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