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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 215.0
BDBM50148790
Purchase
Wt: 246.1
BDBM50322321
Wt: 232.1
BDBM50405136
Wt: 230.1
BDBM50405137
Purchase
Wt: 230.1
BDBM50405139
Wt: 234.1
BDBM50405140
Wt: 229.2
BDBM50405143
Wt: 234.1
BDBM50405128
Wt: 245.1
BDBM50405129
Wt: 232.1
BDBM50405130
Wt: 214.1
BDBM50405131
Wt: 226.2
BDBM50405132
Wt: 232.1
BDBM50405133
Wt: 246.1
BDBM50405134
Wt: 227.1
BDBM50405135
Displayed 1 to 15 (of 20 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 21 hits in this display   
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
6-phosphogluconate dehydrogenase (6PGD)


(Homo sapiens (Human))
BDBM50148790
PNG
((2R,3R)-2,3-Dihydroxy-4-phosphonooxy-butyric acid ...)
Show SMILES O[C@H](COP(O)(O)=O)[C@@H](O)C([O-])=O
Show InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-1/t2-,3-/m1/s1
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130n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli


J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase (6PGD)


(Homo sapiens (Human))
BDBM50148790
PNG
((2R,3R)-2,3-Dihydroxy-4-phosphonooxy-butyric acid ...)
Show SMILES O[C@H](COP(O)(O)=O)[C@@H](O)C([O-])=O
Show InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-1/t2-,3-/m1/s1
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1.07E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver


J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)
BDBM50148790
PNG
((2R,3R)-2,3-Dihydroxy-4-phosphonooxy-butyric acid ...)
Show SMILES O[C@H](COP(O)(O)=O)[C@@H](O)C([O-])=O
Show InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-1/t2-,3-/m1/s1
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1.08E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy


Bioorg Med Chem 18: 5056-62 (2010)


Article DOI: 10.1016/j.bmc.2010.05.077
BindingDB Entry DOI: 10.7270/Q2X34ZDH
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)
BDBM50322321
PNG
(5-phospho-D-ribonate | CHEMBL1173785)
Show SMILES O[C@@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(O)=O
Show InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3-,4-/m0/s1
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6.65E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy


Bioorg Med Chem 18: 5056-62 (2010)


Article DOI: 10.1016/j.bmc.2010.05.077
BindingDB Entry DOI: 10.7270/Q2X34ZDH
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50148790
PNG
((2R,3R)-2,3-Dihydroxy-4-phosphonooxy-butyric acid ...)
Show SMILES O[C@H](COP(O)(O)=O)[C@@H](O)C([O-])=O
Show InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-1/t2-,3-/m1/s1
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n/an/a 2.20E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50322321
PNG
(5-phospho-D-ribonate | CHEMBL1173785)
Show SMILES O[C@@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(O)=O
Show InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3-,4-/m0/s1
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n/an/a 5.30E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50322321
PNG
(5-phospho-D-ribonate | CHEMBL1173785)
Show SMILES O[C@@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(O)=O
Show InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3-,4-/m0/s1
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n/an/a 5.30E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405130
PNG
(CHEMBL1161476)
Show SMILES OCC(O)C(O)C(O)COP(O)(O)=O
Show InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)
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n/an/a 7.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405140
PNG
(CHEMBL1161474)
Show SMILES OCC(F)C(O)C(O)COP(O)(O)=O
Show InChI InChI=1S/C5H12FO7P/c6-3(1-7)5(9)4(8)2-13-14(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)
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n/an/a 5.30E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405132
PNG
(CHEMBL610425)
Show SMILES CS(=O)(=O)OC[C@H]1OC(=O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C6H10O7S/c1-14(10,11)12-2-3-4(7)5(8)6(9)13-3/h3-5,7-8H,2H2,1H3/t3-,4-,5-/m1/s1
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n/an/a 8.40E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405129
PNG
(CHEMBL1161478)
Show SMILES ONCC(O)C(O)C(=O)COP(O)(O)=O
Show InChI InChI=1S/C5H12NO8P/c7-3(1-6-10)5(9)4(8)2-14-15(11,12)13/h3,5-7,9-10H,1-2H2,(H2,11,12,13)
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n/an/a 8.70E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405143
PNG
(CHEMBL607913)
Show SMILES NS(=O)(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C5H11NO7S/c6-14(10,11)12-1-2-3(7)4(8)5(9)13-2/h2-5,7-9H,1H2,(H2,6,10,11)/t2-,3-,4+,5+/m1/s1
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n/an/a 1.92E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405130
PNG
(CHEMBL1161476)
Show SMILES OCC(O)C(O)C(O)COP(O)(O)=O
Show InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)
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n/an/a 2.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405133
PNG
(CHEMBL608474)
Show SMILES CC(=O)CC(=O)OC[C@H]1OC(=O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C9H12O7/c1-4(10)2-6(11)15-3-5-7(12)8(13)9(14)16-5/h5,7-8,12-13H,2-3H2,1H3/t5-,7-,8-/m1/s1
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n/an/a 2.69E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405135
PNG
(CHEMBL610147)
Show SMILES O[C@H]1[C@@H](O)C(=O)O[C@@H]1COS([O-])(=O)=O
Show InChI InChI=1S/C5H8O8S/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H,9,10,11)/p-1/t2-,3-,4-/m1/s1
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n/an/a 3.59E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405136
PNG
(CHEMBL1161467)
Show SMILES OC1OC(COP(O)(O)=O)C(F)C1O
Show InChI InChI=1S/C5H10FO7P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-5,7-8H,1H2,(H2,9,10,11)
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n/an/a 6.13E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405131
PNG
(CHEMBL1161479)
Show SMILES OC1CC(COP(O)(O)=O)OC1O
Show InChI InChI=1S/C5H11O7P/c6-4-1-3(12-5(4)7)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)
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n/an/a 6.67E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405137
PNG
(CHEMBL608476)
Show SMILES O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5+/m1/s1
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n/an/a 8.00E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405139
PNG
(CHEMBL1161482)
Show SMILES OCC(O)C(O)C(O)CCP(O)(O)=O
Show InChI InChI=1S/C6H15O7P/c7-3-5(9)6(10)4(8)1-2-14(11,12)13/h4-10H,1-3H2,(H2,11,12,13)
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n/an/a 8.67E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405134
PNG
(CHEMBL1161470)
Show SMILES COC1OC(COP(O)(O)=O)C(F)C1O
Show InChI InChI=1S/C6H12FO7P/c1-12-6-5(8)4(7)3(14-6)2-13-15(9,10)11/h3-6,8H,2H2,1H3,(H2,9,10,11)
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n/an/a 9.13E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair
Arabinose 5-phosphate isomerase


(Salmonella typhimurium)
BDBM50405128
PNG
(CHEMBL1161473)
Show SMILES OCC(O)C(F)C(O)COP(O)(O)=O
Show InChI InChI=1S/C5H12FO7P/c6-5(3(8)1-7)4(9)2-13-14(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)
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n/an/a 1.00E+8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Arabinose-5-phosphate isomerase


J Med Chem 27: 717-26 (1984)


Article DOI: 10.1021/jm00372a003
BindingDB Entry DOI: 10.7270/Q29S1S6X
More data for this
Ligand-Target Pair