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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 = 'BDBM262843'   
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)
BDBM262843
PNG
(3-[4-(pyrrolidin-3- ylamino)cyclohexyl]-2- (1H-tet...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CCNC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C18H24F3N7O2S/c19-18(20,21)14-6-5-13(15(16(14)31(22,29)30)17-25-27-28-26-17)10-1-3-11(4-2-10)24-12-7-8-23-9-12/h5-6,10-12,23-24H,1-4,7-9H2,(H2,22,29,30)(H,25,26,27,28)/t10-,11-,12?
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.09n/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