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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with Target = 'Mandelate racemase (MR)' AND taxid = 303   
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
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50129061
PNG
((R)-Hydroxy-phenyl-methanephosphonic acid anion | ...)
Show SMILES OP(O)([O-])C(=O)c1ccccc1
Show InChI InChI=1S/C7H8O4P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,9-10,12H/q-1
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1.10E+3n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5


Bioorg Med Chem Lett 13: 2041-4 (2003)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50197008
PNG
(CHEMBL388471 | N-hydroxy-N-nitrosobenzenamine | cu...)
Show SMILES ON(N=O)c1ccccc1
Show InChI InChI=1S/C6H6N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5,10H
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2.67E+3n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of mandelate racemase in Pseudomonas putida


Bioorg Med Chem Lett 17: 105-8 (2006)

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


(Pseudomonas putida (g-Proteobacteria))
BDBM50197006
PNG
(CHEMBL232642 | N-hydroxyformanilide)
Show SMILES ON(C=O)c1ccccc1
Show InChI InChI=1S/C7H7NO2/c9-6-8(10)7-4-2-1-3-5-7/h1-6,10H
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2.79E+3n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of mandelate racemase in Pseudomonas putida


Bioorg Med Chem Lett 17: 105-8 (2006)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50112455
PNG
((Hydroxy-phenyl-methyl)-phosphonic acid | Alpha Hy...)
Show SMILES OP(O)(O)C(=O)c1ccccc1
Show InChI InChI=1S/C7H9O4P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,9-12H
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4.70E+3n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5


Bioorg Med Chem Lett 13: 2041-4 (2003)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50112455
PNG
((Hydroxy-phenyl-methyl)-phosphonic acid | Alpha Hy...)
Show SMILES OP(O)(O)C(=O)c1ccccc1
Show InChI InChI=1S/C7H9O4P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,9-12H
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4.70E+3n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibitory activity against Mandelate racemase at pH 7.5 at 25 degree C


Bioorg Med Chem Lett 15: 4342-4 (2005)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50015184
PNG
(BENZHYDROXAMIC ACID | BENZOHYDROXAMATE | CHEMBL163...)
Show SMILES ONC(=O)c1ccccc1
Show InChI InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)
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1.20E+4n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of mandelate racemase in Pseudomonas putida


Bioorg Med Chem Lett 17: 105-8 (2006)

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


(Pseudomonas putida (g-Proteobacteria))
BDBM50129061
PNG
((R)-Hydroxy-phenyl-methanephosphonic acid anion | ...)
Show SMILES OP(O)([O-])C(=O)c1ccccc1
Show InChI InChI=1S/C7H8O4P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,9-10,12H/q-1
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3.40E+4n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5


Bioorg Med Chem Lett 13: 2041-4 (2003)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50129064
PNG
(Oxo-phenyl-methanephosphonic acid anion)
Show SMILES OP([O-])(=O)C(=O)c1ccccc1
Show InChI InChI=1S/C7H7O4P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)/p-1
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3.00E+5n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5


Bioorg Med Chem Lett 13: 2041-4 (2003)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50197007
PNG
(1-hydroxyoxindole | CHEMBL232021)
Show SMILES Oc1cc2ccccc2n1O
Show InChI InChI=1S/C8H7NO2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-5,10-11H
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5.10E+5n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of mandelate racemase in Pseudomonas putida


Bioorg Med Chem Lett 17: 105-8 (2006)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50129060
PNG
((S)-Fluoro-phenyl-methanephosphonic acid anion)
Show SMILES OP([O-])(=O)[C@H](F)c1ccccc1
Show InChI InChI=1S/C7H8FO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,(H2,9,10,11)/p-1
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5.30E+5n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5


Bioorg Med Chem Lett 13: 2041-4 (2003)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM16420
PNG
((2S)-2-hydroxy-2-phenylacetic acid | CHEMBL58910 |...)
Show SMILES O[C@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
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5.70E+5n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5


Bioorg Med Chem Lett 13: 2041-4 (2003)

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


(Pseudomonas putida (g-Proteobacteria))
BDBM16421
PNG
((2R)-2-hydroxy-2-phenylacetic acid | CHEMBL292411 ...)
Show SMILES O[C@@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1
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5.90E+5n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5


Bioorg Med Chem Lett 13: 2041-4 (2003)

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


(Pseudomonas putida (g-Proteobacteria))
BDBM81768
PNG
(BENZYLIC ACID | CAS_6581-06-2 | NSC_5311391 | Quin...)
Show SMILES OC(=O)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H12O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,(H,15,16)
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7.00E+5n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas putida mandelate racemase


Bioorg Med Chem Lett 24: 390-3 (2013)

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


(Pseudomonas putida (g-Proteobacteria))
BDBM50129059
PNG
((R)-Fluoro-phenyl-methanephosphonic acid anion | h...)
Show SMILES OP([O-])(=O)[C@@H](F)c1ccccc1
Show InChI InChI=1S/C7H8FO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,(H2,9,10,11)/p-1
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8.10E+5n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5


Bioorg Med Chem Lett 13: 2041-4 (2003)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM16421
PNG
((2R)-2-hydroxy-2-phenylacetic acid | CHEMBL292411 ...)
Show SMILES O[C@@H](C(O)=O)c1ccccc1
Show InChI InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1
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8.10E+5n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of mandelate racemase in Pseudomonas putida


Bioorg Med Chem Lett 17: 105-8 (2006)

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


(Pseudomonas putida (g-Proteobacteria))
BDBM50129059
PNG
((R)-Fluoro-phenyl-methanephosphonic acid anion | h...)
Show SMILES OP([O-])(=O)[C@@H](F)c1ccccc1
Show InChI InChI=1S/C7H8FO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,(H2,9,10,11)/p-1
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1.11E+6n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5


Bioorg Med Chem Lett 13: 2041-4 (2003)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50273974
PNG
(3-fluoro-2-oxopropanoate)
Show SMILES [O-]C(=O)C(=O)CF
Show InChI InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1
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1.30E+6n/an/an/an/an/an/an/an/a



Dalhousie University



Assay Description
MR activity was assayed using a CD-based assay by following the change in ellipticity of mandelate at 262 nm using a thermostated quartz cuvette with...


Biochemistry 54: 2747-57 (2015)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50170970
PNG
(1,1-diphenyl-1-hydroxymethylphosphonate)
Show SMILES OC(c1ccccc1)(c1ccccc1)P([O-])([O-])=O
Show InChI InChI=1S/C13H13O4P/c14-13(18(15,16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H,(H2,15,16,17)/p-2
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1.41E+6n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibitory activity against Mandelate racemase at pH 7.5 at 25 degree C


Bioorg Med Chem Lett 15: 4342-4 (2005)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM152705
PNG
(Mesoxalate)
Show SMILES [O-]C(=O)C(=O)C([O-])=O
Show InChI InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2
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1.80E+6n/an/an/an/an/an/an/an/a



Dalhousie University



Assay Description
MR activity was assayed using a CD-based assay by following the change in ellipticity of mandelate at 262 nm using a thermostated quartz cuvette with...


Biochemistry 54: 2747-57 (2015)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50080274
PNG
(Benzyl-phosphonic acid | CHEMBL299737 | Phenyl-met...)
Show SMILES OP(O)(=O)Cc1ccccc1
Show InChI InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)
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3.60E+6n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5


Bioorg Med Chem Lett 13: 2041-4 (2003)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50170970
PNG
(1,1-diphenyl-1-hydroxymethylphosphonate)
Show SMILES OC(c1ccccc1)(c1ccccc1)P([O-])([O-])=O
Show InChI InChI=1S/C13H13O4P/c14-13(18(15,16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H,(H2,15,16,17)/p-2
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5.91E+6n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibitory activity against Mandelate racemase at pH 6.3 at 25 degree C


Bioorg Med Chem Lett 15: 4342-4 (2005)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50170970
PNG
(1,1-diphenyl-1-hydroxymethylphosphonate)
Show SMILES OC(c1ccccc1)(c1ccccc1)P([O-])([O-])=O
Show InChI InChI=1S/C13H13O4P/c14-13(18(15,16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H,(H2,15,16,17)/p-2
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6.93E+6n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibitory activity against Mandelate racemase at pH 8.7 at 25 degree C


Bioorg Med Chem Lett 15: 4342-4 (2005)

More data for this
Ligand-Target Pair
Mandelate racemase (MR)


(Pseudomonas putida (g-Proteobacteria))
BDBM50102186
PNG
((Difluoro-phenyl-methyl)-phosphonic acid | CHEMBL5...)
Show SMILES OP(O)(=O)C(F)(F)c1ccccc1
Show InChI InChI=1S/C7H7F2O3P/c8-7(9,13(10,11)12)6-4-2-1-3-5-6/h1-5H,(H2,10,11,12)
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1.20E+7n/an/an/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5


Bioorg Med Chem Lett 13: 2041-4 (2003)

More data for this
Ligand-Target Pair