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Target
Metallo-beta-lactamase type 2
Ligand
BDBM262839
Substrate
n/a
Meas. Tech.
Class B Enzyme Assay
pH
7±n/a
IC50
6.36±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
More Info.:
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:
BDBM262839
Synonyms:
3-{4-[(3aR,6aR)- octahydrocyclopenta[b] pyrrol-4- ylamino]cyclohexyl}-2- (1H-tetrazol-5-yl)-6- (trifluoromethyl)benzene sulfonamide | US9708336, 692
Type:
Small organic molecule
Emp. Form.:
C21H28F3N7O2S
Mol. Mass.:
499.553
SMILES:
NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC[C@H]3NCC[C@@H]23)c1-c1nnn[nH]1)C(F)(F)F |r,wU:9.8,wD:12.15,19.20,23.23,(7.19,1.13,;5.85,.36,;7.19,-.41,;6.62,1.69,;4.52,-.41,;4.52,-1.95,;3.19,-2.72,;1.85,-1.95,;1.85,-.41,;.52,.36,;-.82,-.41,;-2.15,.36,;-2.15,1.9,;-.82,2.67,;.52,1.9,;-3.48,2.67,;-4.82,1.9,;-6.28,2.37,;-7.19,1.13,;-6.28,-.12,;-6.28,-1.66,;-4.82,-2.14,;-3.91,-.89,;-4.82,.36,;3.19,.36,;3.19,1.9,;1.94,2.8,;2.42,4.26,;3.96,4.26,;4.43,2.8,;5.85,-2.72,;7.19,-1.95,;5.85,-4.26,;7.19,-3.49,)|