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PDB code 1VM1

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   
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
SHV-1 beta-lactamase

  (265/265 = 100%)
(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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Article
PubMed
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)
Beta-lactamase

  (263/265 > 99%)
(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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Article
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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)
SHV-1 beta-lactamase

  (265/265 = 100%)
(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 (SHV-1)

  (265/265 = 100%)
(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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US Patent
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)
SHV-1 beta-lactamase

  (265/265 = 100%)
(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
PDB

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Article
PubMed
n/an/a 222n/an/an/an/an/an/a



Lek Pharmaceuticals d.d.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli SHV1


J Med Chem 50: 4113-21 (2007)

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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output