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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Beta-lactamase NDM-1' and Ligand = 'BDBM262853'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262853
PNG
(3-(2-piperazin-1-ylpyrimidin-5- yl)-2-(1H-tetrazol...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cnc(nc2)N2CCNCC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N9O2S/c17-16(18,19)11-2-1-10(12(13(11)31(20,29)30)14-24-26-27-25-14)9-7-22-15(23-8-9)28-5-3-21-4-6-28/h1-2,7-8,21H,3-6H2,(H2,20,29,30)(H,24,25,26,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 4.52n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair