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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase OXA-1'   
Target
(Institution)
LigandTarget
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
Class D β-lactamase (OXA-1)


(Escherichia coli (Enterobacteria))
BDBM227598
PNG
(Penem 1)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CSCn2n1
Show InChI InChI=1/C12H9N3O3S2/c16-10-8(11-15(10)9(4-20-11)12(17)18)2-6-1-7-3-19-5-14(7)13-6/h1-2,4,11H,3,5H2,(H,17,18)/p-1/b8-2-/t11-/s2
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50n/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 (Palo Alto, CA) in 50 mM sodium phosphate buffer (pH 7.2) suppl...


J Biol Chem 289: 6152-64 (2014)

More data for this
Ligand-Target Pair
Class D β-lactamase (OXA-1)


(Escherichia coli (Enterobacteria))
BDBM227599
PNG
(Penem 3)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2CCOCc2n1
Show InChI InChI=1/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-15-1-2-20-5-10(15)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b8-3-/t12-/s2
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380n/a 60n/an/an/an/an/an/a



Case Western Reserve University



Assay Description
Steady-state kinetics were performed on an Agilent 8453 diode array spectrophotometer (Palo Alto, CA) in 50 mM sodium phosphate buffer (pH 7.2) suppl...


J Biol Chem 289: 6152-64 (2014)

More data for this
Ligand-Target Pair
Class D β-lactamase (OXA-1)


(Escherichia coli (Enterobacteria))
BDBM50076680
PNG
(CHEMBL6461 | Ro-48-1220 | Sodium; (2S,3R,5R)-3-((Z...)
Show SMILES C[C@]1(\C=C\C#N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C10H10N2O5S/c1-10(3-2-4-11)8(9(14)15)12-6(13)5-7(12)18(10,16)17/h2-3,7-8H,5H2,1H3,(H,14,15)/p-1/b3-2+/t7-,8+,10+/m1/s1
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n/an/a 100n/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
Class D β-lactamase (OXA-1)


(Escherichia coli (Enterobacteria))
BDBM50076680
PNG
(CHEMBL6461 | Ro-48-1220 | Sodium; (2S,3R,5R)-3-((Z...)
Show SMILES C[C@]1(\C=C\C#N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C10H10N2O5S/c1-10(3-2-4-11)8(9(14)15)12-6(13)5-7(12)18(10,16)17/h2-3,7-8H,5H2,1H3,(H,14,15)/p-1/b3-2+/t7-,8+,10+/m1/s1
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n/an/a 100n/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
Class D β-lactamase (OXA-1)


(Escherichia coli (Enterobacteria))
BDBM50021959
PNG
(CHEMBL777 | MM 14151 | US9120808, Clavulanic acid ...)
Show SMILES OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase type OXA1 (penicillinase) from E. coli OXA1 using ampicillin (40 uM) as a substrate


J Med Chem 30: 1469-74 (1987)

More data for this
Ligand-Target Pair
Class D β-lactamase (OXA-1)


(Escherichia coli (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 4.80E+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 Bacteroides fragilis 36


J Med Chem 39: 3712-22 (1996)

More data for this
Ligand-Target Pair
Class D β-lactamase (OXA-1)


(Escherichia coli (Enterobacteria))
BDBM50021954
PNG
((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-...)
Show SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
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PubMed
n/an/a 2.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase type OXA1 (penicillinase) from E. coli OXA1 using ampicillin (40 uM) as a substrate


J Med Chem 30: 1469-74 (1987)

More data for this
Ligand-Target Pair