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BDBM50053173 (2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid::(2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4lambda 6-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid::(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4lambda6-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid::(2S,3S,5R)-3-methyl-7-oxo-3-(1H-1,2,3-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide::3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-1-ylmethyl-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid::CHEMBL404::CL-298741::TAZOBACTAM::US9120808, Tazobactam sodium salt::US9676777, TAZ::YTR-830H::Zosyn

SMILES: C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O

InChI Key: InChIKey=LPQZKKCYTLCDGQ-WEDXCCLWSA-N

Data: 3 KI  79 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 81 hits for monomerid = 50053173   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
SHV-1 beta-lactamase


(Klebsiella pneumoniae (Enterobacteria))
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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220n/a 30n/an/an/an/an/an/a



Case Western Reserve University



Assay Description
Steady state kinetics were performed on an Agilent 8453 diode array spectrophotometer in 10 mM phosphate-buffered saline (pH 7.4). IC50, defined as t...


Biochemistry 54: 734-43 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Class A carbapenemase KPC-2


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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7.40E+4n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae 1534 beta-lactamase KPC-2 by competitive assay


Antimicrob Agents Chemother 54: 2867-77 (2010)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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1.70E+5n/an/an/an/an/an/an/an/a



Novexel SA

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae beta-lactamase P99 after 5 seconds incubation with nitrocefin substrate by spectrophotometry


Antimicrob Agents Chemother 54: 5132-8 (2010)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 1.81E+3n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (SHV-1)


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 222n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 17.2n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2


Bioorg Med Chem Lett 5: 1513-1518 (1995)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Beta-lactamase from Enterobacter cloacae 908R


J Med Chem 39: 3712-22 (1996)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 830n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Beta-lactamase fromOXA-2


J Med Chem 39: 3712-22 (1996)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 560n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Beta-lactamase from RTEM-2


J Med Chem 39: 3712-22 (1996)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 420n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Beta-lactamase from RTEM-1


J Med Chem 39: 3712-22 (1996)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 560n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Beta-lactamase from PSE-1


J Med Chem 39: 3712-22 (1996)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 240n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Beta-lactamase from OXA-1


J Med Chem 39: 3712-22 (1996)

More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 820n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Beta-lactamase from Pseudomonas aeruginosa 18SH


J Med Chem 39: 3712-22 (1996)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 150n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Beta-lactamase from RTEM-3


J Med Chem 39: 3712-22 (1996)

More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 3.60E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Beta-lactamase from Pseudomonas aeruginosa MK-1184


J Med Chem 39: 3712-22 (1996)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 9.80E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Beta-lactamase from Bacteroides fragilis 98


J Med Chem 39: 3712-22 (1996)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 8.50E+4n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Beta-lactamase from Ent. cloacae 6300


J Med Chem 39: 3712-22 (1996)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against TEM-1 enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 4.80E+4n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against AmpC enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase type II


(Bacteroides fragilis)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against CCRA enzyme


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 1.02E+5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against Class C beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 250n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against class A TEM-1 beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 4.80E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme


J Med Chem 46: 2569-71 (2003)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme


J Med Chem 46: 2569-71 (2003)

More data for this
Ligand-Target Pair
IMI-1


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class A (Imi-1) beta-Lactamases


J Med Chem 47: 3674-88 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase type II


(Bacteroides fragilis)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 4.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class B (CCRA) beta-Lactamases


J Med Chem 47: 3674-88 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 8.40E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases


J Med Chem 47: 3674-88 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases


J Med Chem 47: 3674-88 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase type II


(Bacteroides fragilis)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 4.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TEM1


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 8.40E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
PER-2 beta-lactamase


(Citrobacter freundii)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 96n/an/an/an/an/an/a



Universidad de Buenos Aires

Curated by ChEMBL


Assay Description
Inhibition of Citrobacter freundii PER2 beta lactamase


Antimicrob Agents Chemother 51: 2359-65 (2007)

More data for this
Ligand-Target Pair
Carbapenem-hydrolizing beta-lactamase SFC-1


(Serratia fonticola)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 6.90E+3n/an/an/an/an/an/a



University of Aveiro

Curated by ChEMBL


Assay Description
Inhibition of Serratia fonticola UTAD54 SFC1 beta lactamase expressed in Escherichia coli BL21(DE3) by SDS-PAGE


Antimicrob Agents Chemother 51: 4512-4 (2007)

More data for this
Ligand-Target Pair
IMI-1


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



University of Aveiro

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae IMI1 beta lactamase expressed in Escherichia coli DH5alpha by SDS-PAGE


Antimicrob Agents Chemother 51: 4512-4 (2007)

More data for this
Ligand-Target Pair
Carbepenem-hydrolyzing beta-lactamase KPC


(Klebsiella pneumoniae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 374n/an/an/an/an/an/a



University of Aveiro

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae KPC-1 beta lactamase expressed in Escherichia coli DH5alpha by SDS-PAGE


Antimicrob Agents Chemother 51: 4512-4 (2007)

More data for this
Ligand-Target Pair
Beta-lactamase TEM-125


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 240n/an/an/an/an/an/a



CHU Clermont-Ferrand

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DH5alpha beta-lactamase TEM-158


Antimicrob Agents Chemother 51: 4181-3 (2007)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 130n/an/an/an/an/an/a



CHU Clermont-Ferrand

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DH5alpha beta-lactamase TEM-1


Antimicrob Agents Chemother 51: 4181-3 (2007)

More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CTX-M-15


Antimicrob Agents Chemother 51: 3089-95 (2007)

More data for this
Ligand-Target Pair
Beta-lactamase ACC-4


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 1.71E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase ACC4


Antimicrob Agents Chemother 51: 3763-7 (2007)

More data for this
Ligand-Target Pair
Carbepenem-hydrolyzing beta-lactamase KPC


(Klebsiella pneumoniae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 370n/an/an/an/an/an/a



Service de Bactériologie-Virologie, Hôpital de Bicêtre

Curated by ChEMBL


Assay Description
Inhibition of carbapenem-resistant Klebsiella pneumoniae carbepenem-hydrolyzing beta-lactamase KPC-1


Antimicrob Agents Chemother 54: 328-32 (2009)

More data for this
Ligand-Target Pair
Class D beta-lactamase


(Brachyspira pilosicoli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Institut Pasteur

Curated by ChEMBL


Assay Description
Inhibition of Brachyspira pilosicoli beta-lactamase OXA-63 expressed in Escherichia coli BL21 (DE3) assessed as reduction in nitrocefin hydrolysis by...


Antimicrob Agents Chemother 52: 1264-8 (2008)

More data for this
Ligand-Target Pair
SHV-1 beta-lactamase


(Klebsiella pneumoniae (Enterobacteria))
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 110n/an/an/an/an/an/a



National Institute of Health Dr. Ricardo Jorge Av. Padre Cruz

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae Beta-Lactamase SHV-1


Antimicrob Agents Chemother 52: 1806-11 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase


(Klebsiella pneumoniae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 80n/an/an/an/an/an/a



National Institute of Health Dr. Ricardo Jorge Av. Padre Cruz

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae Beta-Lactamase SHV-72


Antimicrob Agents Chemother 52: 1806-11 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase GES-13


(Pseudomonas aeruginosa)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Hellenic Pasteur Institute

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa GES-13 beta lactamase


Antimicrob Agents Chemother 54: 1331-3 (2010)

More data for this
Ligand-Target Pair
Extended-spectrum beta-lactamase CTX-M-53


(Salmonella enterica subsp. enterica serovar Westha...)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Centre National de R£f£rence des Salmonella

Curated by ChEMBL


Assay Description
Inhibition of Salmonella enterica serotype Westhampton beta-lactamase CTX-M-53


Antimicrob Agents Chemother 53: 1944-51 (2009)

More data for this
Ligand-Target Pair
PenB class A beta-lactamase


(Burkholderia cenocepacia)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



H�pital de Bic�tre

Curated by ChEMBL


Assay Description
Inhibition of Burkholderia cenocepacia 07-34 beta-lactamase PenB1


Antimicrob Agents Chemother 53: 876-82 (2009)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Novexel SA

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae beta-lactamase P99 assessed as nitrocefin hydrolysis after 5 mins enzyme-compound preincubation


Antimicrob Agents Chemother 54: 5132-8 (2010)

More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 4.60E+3n/an/an/an/an/an/a



Novexel SA

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta-lactamase AmpC assessed as nitrocefin hydrolysis after 5 mins enzyme-compound preincubation


Antimicrob Agents Chemother 54: 5132-8 (2010)

More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Enterobacter cloacae)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against class A Beta-lactamase TEM isolated from Enterobacter coli


Citation and Details
More data for this
Ligand-Target Pair
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