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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 = 'BDBM262840'   
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)
BDBM262840
PNG
(3-(4-{[4-(2- aminoethyl)cyclohexyl]a- mino}cyclohe...)
Show SMILES NCCC1CCC(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/C22H32F3N7O2S/c23-22(24,25)18-10-9-17(19(20(18)35(27,33)34)21-29-31-32-30-21)14-3-7-16(8-4-14)28-15-5-1-13(2-6-15)11-12-26/h9-10,13-16,28H,1-8,11-12,26H2,(H2,27,33,34)(H,29,30,31,32)/t13?,14-,15?,16-
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 18.2n/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)
BDBM262840
PNG
(3-(4-{[4-(2- aminoethyl)cyclohexyl]a- mino}cyclohe...)
Show SMILES NCCC1CCC(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/C22H32F3N7O2S/c23-22(24,25)18-10-9-17(19(20(18)35(27,33)34)21-29-31-32-30-21)14-3-7-16(8-4-14)28-15-5-1-13(2-6-15)11-12-26/h9-10,13-16,28H,1-8,11-12,26H2,(H2,27,33,34)(H,29,30,31,32)/t13?,14-,15?,16-
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 36.9n/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