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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 = 'BDBM262825'   
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)
BDBM262825
PNG
(4'-{1-[(2S)-morpholin-2- ylmethyl]piperidin-4-yl}-...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2ccc(cc2)C2CCN(C[C@@H]3CNCCO3)CC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C24H28F3N7O3S/c25-24(26,27)20-6-5-19(21(22(20)38(28,35)36)23-30-32-33-31-23)17-3-1-15(2-4-17)16-7-10-34(11-8-16)14-18-13-29-9-12-37-18/h1-6,16,18,29H,7-14H2,(H2,28,35,36)(H,30,31,32,33)/t18-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 15.3n/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