Reaction Details Report a problem with these data
Target
Metallo-beta-lactamase type 2
Ligand
BDBM262644
Substrate
n/a
Meas. Tech.
Class B Enzyme Assay
pH
7±n/a
IC50
0.506±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:
BDBM262644
Synonyms:
3-((trans 4-hydroxycyclohexyl)-2-(1H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide | US9708336, 496
Type:
Small organic molecule
Emp. Form.:
C14H16F3N5O3S
Mol. Mass.:
391.369
SMILES:
NS(=O)(=O)c1c(ccc(C2CC[C@H](O)CC2)c1-c1nnn[nH]1)C(F)(F)F |r,wU:12.12,(3.68,-2.1,;2.35,-2.87,;2.35,-1.33,;3.68,-3.64,;1.95,-4.35,;3.09,-5.43,;2.64,-6.93,;1.15,-7.33,;.07,-6.24,;-1.42,-6.64,;-2.51,-5.55,;-4,-5.95,;-4.4,-7.44,;-5.88,-7.83,;-3.31,-8.52,;-1.82,-8.13,;.46,-4.75,;-.62,-3.66,;-2.16,-3.66,;-2.64,-2.2,;-1.39,-1.29,;-.15,-2.2,;4.58,-5.03,;6.07,-4.63,;4.98,-6.52,;4.66,-3.49,)|
Structure:
Search PDB for entries with ligand similarity: