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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 = 'BDBM262831'   
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)
BDBM262831
PNG
(3-{4-[(4aS,8aS)- decahydroisoquinolin-6- ylamino]c...)
Show SMILES NS(=O)(=O)c1c(ccc([C@H]2CC[C@@H](CC2)NC2CC[C@@H]3CNCC[C@H]3C2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C23H32F3N7O2S/c24-23(25,26)19-8-7-18(20(21(19)36(27,34)35)22-30-32-33-31-22)13-1-4-16(5-2-13)29-17-6-3-15-12-28-10-9-14(15)11-17/h7-8,13-17,28-29H,1-6,9-12H2,(H2,27,34,35)(H,30,31,32,33)/t13-,14-,15+,16-,17?/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 38.6n/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