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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = '6-phosphogluconate dehydrogenase, decarboxylating' AND taxid = 9940   
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
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)
BDBM50148765
PNG
(1-(hydroxyamino)-1-oxo-4-(phosphonooxy)butane-2,3-...)
Show SMILES CC(=O)O[C@H](COP(O)(O)=O)[C@@H](OC(C)=O)C(=O)NO
Show InChI InChI=1S/C8H14NO10P/c1-4(10)18-6(3-17-20(14,15)16)7(8(12)9-13)19-5(2)11/h6-7,13H,3H2,1-2H3,(H,9,12)(H2,14,15,16)/t6-,7-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
360n/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)

More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)
BDBM50148765
PNG
(1-(hydroxyamino)-1-oxo-4-(phosphonooxy)butane-2,3-...)
Show SMILES CC(=O)O[C@H](COP(O)(O)=O)[C@@H](OC(C)=O)C(=O)NO
Show InChI InChI=1S/C8H14NO10P/c1-4(10)18-6(3-17-20(14,15)16)7(8(12)9-13)19-5(2)11/h6-7,13H,3H2,1-2H3,(H,9,12)(H2,14,15,16)/t6-,7-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
360n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of sheep 6-phosphogluconate dehydrogenase


Bioorg Med Chem Lett 21: 2679-82 (2011)

More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)
BDBM50148780
PNG
(((4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dio...)
Show SMILES CC1(C)O[C@H](COP(O)(O)=O)[C@@H](O1)C(=O)NO
Show InChI InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
1.10E+3n/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)

More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)
BDBM50148780
PNG
(((4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dio...)
Show SMILES CC1(C)O[C@H](COP(O)(O)=O)[C@@H](O1)C(=O)NO
Show InChI InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
1.10E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of sheep 6PGDH


J Med Chem 53: 6071-8 (2010)

More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)
BDBM50148767
PNG
(2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl dihydrog...)
Show SMILES ONC(=O)[C@H](O)[C@H](O)COP(O)(O)=O
Show InChI InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
2.54E+3n/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)

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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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)

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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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)

More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)
BDBM50322320
PNG
(2-deoxy-6-phospho-D-gluconate | CHEMBL1173784)
Show SMILES O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)CC(O)=O
Show InChI InChI=1S/C6H13O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3-4,6-8,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,4-,6+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
7.48E+5n/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)

More data for this
Ligand-Target Pair