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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase NDM-1' and Ligand = 'BDBM262846'   
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)
BDBM262846
PNG
(3-(4-{[4- (aminomethyl)cyclohexyl] amino}cyclohexy...)
Show SMILES NCC1CCC(CC1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C21H30F3N7O2S/c22-21(23,24)17-10-9-16(18(19(17)34(26,32)33)20-28-30-31-29-20)13-3-7-15(8-4-13)27-14-5-1-12(11-25)2-6-14/h9-10,12-15,27H,1-8,11,25H2,(H2,26,32,33)(H,28,29,30,31)/t12?,13-,14?,15-
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 14.8n/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
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262846
PNG
(3-(4-{[4- (aminomethyl)cyclohexyl] amino}cyclohexy...)
Show SMILES NCC1CCC(CC1)N[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C21H30F3N7O2S/c22-21(23,24)17-10-9-16(18(19(17)34(26,32)33)20-28-30-31-29-20)13-3-7-15(8-4-13)27-14-5-1-12(11-25)2-6-14/h9-10,12-15,27H,1-8,11,25H2,(H2,26,32,33)(H,28,29,30,31)/t12?,13-,14?,15-
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 18n/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