Reaction Details Report a problem with these data
Target
Metallo-beta-lactamase type 2
Ligand
BDBM262620
Substrate
n/a
Meas. Tech.
Class B Enzyme Assay
pH
7±n/a
IC50
0.505±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:
BDBM262620
Synonyms:
4-(4′-(2-(4-guanidinocyclohexyl)ethyl)-3′-sulfamoyl-2′-(2H-tetrazol-5-yl)-[1,1′-biphenyl]-4-yl)piperidine-1-carboximidamide | US9708336, 472
Type:
Small organic molecule
Emp. Form.:
C28H39N11O2S
Mol. Mass.:
593.747
SMILES:
NC(=N)NC1CCC(CCc2ccc(-c3ccc(cc3)C3CCN(CC3)C(N)=N)c(-c3nn[nH]n3)c2S(N)(=O)=O)CC1 |(12.38,-1.18,;10.84,-1.18,;10.07,.15,;10.07,-2.52,;8.64,-2.52,;7.87,-3.85,;6.33,-3.85,;5.56,-2.52,;4.22,-2.52,;3.45,-1.18,;1.91,-1.18,;1.14,-2.52,;-.4,-2.52,;-1.17,-1.18,;-2.71,-1.18,;-3.48,.15,;-5.02,.15,;-5.79,-1.18,;-5.02,-2.52,;-3.48,-2.52,;-7.1,-1.18,;-7.87,.15,;-9.41,.15,;-10.18,-1.18,;-9.41,-2.52,;-7.87,-2.52,;-11.61,-1.18,;-12.38,-2.52,;-12.38,.15,;-.4,.15,;-1.17,1.48,;-2.71,1.48,;-3.19,2.95,;-1.94,3.85,;-.7,2.95,;1.14,.15,;1.91,1.48,;3.39,1.08,;2.68,2.82,;.57,2.25,;6.33,-1.18,;7.87,-1.18,)|
Structure:
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