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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 = 'BDBM262839'   
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)
BDBM262839
PNG
(3-{4-[(3aR,6aR)- octahydrocyclopenta[b] pyrrol-4- ...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC[C@H]3NCC[C@@H]23)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C21H28F3N7O2S/c22-21(23,24)15-6-5-13(18(19(15)34(25,32)33)20-28-30-31-29-20)11-1-3-12(4-2-11)27-17-8-7-16-14(17)9-10-26-16/h5-6,11-12,14,16-17,26-27H,1-4,7-10H2,(H2,25,32,33)(H,28,29,30,31)/t11-,12-,14-,16-,17?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 6.36n/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