Ki Summary BindingDB logo
myBDB logout
Reaction Details
Report a problem with these data
TargetBeta-lactamase NDM-1
LigandBDBM262833
Substrate/Competitorn/a
Meas. Tech.Class B Enzyme Assay
pH7±n/a
IC50 9.53±n/a nM
Commentsextracted
Citation Mandal, MTang, HXiao, LSu, JLi, GYang, SPan, WTang, HDeJesus, RHicks, JLombardo, MChu, HHagmann, WPasternak, AGu, XJiang, JDong, SDing, FLondon, CBiswas, DYoung, KHunter, DNZhao, ZYang, D Metallo-beta-lactamase inhibitors US Patent US9708336 Publication Date 7/18/2017
More Info.:Get all data from this article,  Assay Method
 
Beta-lactamase NDM-1
Name:Beta-lactamase NDM-1
Synonyms:B2 metallo-beta-lactamase | 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:
MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQ
HTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTH
AHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPL
KVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAF
PKASMIVMSHSAPDSRAAITHTARMADKLR
Blast this sequence in BindingDB or PDB
  Blast E-value cutoff:
BDBM262833
NameBDBM262833
Synonyms:3-[4- (octahydropyrrolo[1,2- a]pyrazin-7- ylamino)cyclohexyl]-2- (1H-tetrazol-5-yl)-6- (trifluoromethyl)benzene sulfonamide | US9708336, 686
TypeSmall organic molecule
Emp. Form.C21H29F3N8O2S
Mol. Mass.514.568
SMILESNS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC3CNCCN3C2)c1-c1nnn[nH]1)C(F)(F)F |r,wU:9.8,wD:12.15,(8.38,1.13,;7.04,.36,;8.38,-.41,;7.81,1.69,;5.71,-.41,;5.71,-1.95,;4.37,-2.72,;3.04,-1.95,;3.04,-.41,;1.71,.36,;.37,-.41,;-.96,.36,;-.96,1.9,;.37,2.67,;1.71,1.9,;-2.29,2.67,;-3.63,1.9,;-3.79,.36,;-5.3,.04,;-6.07,-1.29,;-7.61,-1.29,;-8.38,.04,;-7.61,1.38,;-6.07,1.38,;-5.03,2.52,;4.37,.36,;4.37,1.9,;3.13,2.8,;3.6,4.26,;5.14,4.26,;5.62,2.8,;7.04,-2.72,;8.38,-1.95,;7.04,-4.26,;8.38,-3.49,)|
Structure
Search PDB for entries with ligand similarity:Similarity to this molecule at least:
n/a