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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 7895   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Phosphoenolpyruvate carboxykinase, cytosolic [GTP] [H477R]


(Rattus norvegicus (Rat))
BDBM223201
PNG
(β-Sulfopyruvate)
Show SMILES OC(=O)C(=O)CS(O)(=O)=O
Show InChI InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)
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PC cid
PC sid
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UniChem
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Article
PubMed
3.70E+4n/an/an/an/an/an/an/an/a



University of Waterloo



Assay Description
The inhibition of H477R PEPCK by β-sulfopyruvate (βSP), oxalate, and GMPPCP was conducted in the direction of PEP synthesis (OAA → PE...


Biochemistry 56: 2106-2115 (2017)


Article DOI: 10.1021/acs.biochem.7b00178
BindingDB Entry DOI: 10.7270/Q2D50KTV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphoenolpyruvate carboxykinase, cytosolic [GTP]


(Rattus norvegicus (Rat))
BDBM223202
PNG
(β,γ-methyleneguanosine 5′-triphosp...)
Show SMILES Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C[P+](O)(O)[O-])[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/p-1/t4-,6-,7-,10-/m1/s1
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GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
1.50E+5n/an/an/an/an/an/an/an/a



University of Waterloo



Assay Description
The inhibition of H477R PEPCK by β-sulfopyruvate (βSP), oxalate, and GMPPCP was conducted in the direction of PEP synthesis (OAA → PE...


Biochemistry 56: 2106-2115 (2017)


Article DOI: 10.1021/acs.biochem.7b00178
BindingDB Entry DOI: 10.7270/Q2D50KTV
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase, cytosolic [GTP] [H477R]


(Rattus norvegicus (Rat))
BDBM50366413
PNG
(PHOSPHOENOLPYRUVATE)
Show SMILES OC(=O)C(=C)OP(O)(O)=O
Show InChI InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
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CHEBI
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KEGG
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PC cid
PC sid
PDB
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Similars

PDB
Article
PubMed
2.89E+5n/an/an/an/an/an/an/an/a



University of Waterloo



Assay Description
The inhibition of H477R PEPCK by β-sulfopyruvate (βSP), oxalate, and GMPPCP was conducted in the direction of PEP synthesis (OAA → PE...


Biochemistry 56: 2106-2115 (2017)


Article DOI: 10.1021/acs.biochem.7b00178
BindingDB Entry DOI: 10.7270/Q2D50KTV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphoenolpyruvate carboxykinase, cytosolic [GTP] [H477R]


(Rattus norvegicus (Rat))
BDBM23230
PNG
(2-Oxosuccinic acid | 2-oxobutanedioic acid | Oxalo...)
Show SMILES OC(=O)CC(=O)C(O)=O
Show InChI InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
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CHEBI
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Article
PubMed
4.41E+5n/an/an/an/an/an/an/an/a



University of Waterloo



Assay Description
The inhibition of H477R PEPCK by β-sulfopyruvate (βSP), oxalate, and GMPPCP was conducted in the direction of PEP synthesis (OAA → PE...


Biochemistry 56: 2106-2115 (2017)


Article DOI: 10.1021/acs.biochem.7b00178
BindingDB Entry DOI: 10.7270/Q2D50KTV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphoenolpyruvate carboxykinase, cytosolic [GTP] [H477R]


(Rattus norvegicus (Rat))
BDBM223202
PNG
(β,γ-methyleneguanosine 5′-triphosp...)
Show SMILES Nc1nc([O-])c2ncn([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)C[P+](O)(O)[O-])[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/p-1/t4-,6-,7-,10-/m1/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
6.96E+5n/an/an/an/an/an/an/an/a



University of Waterloo



Assay Description
The inhibition of H477R PEPCK by β-sulfopyruvate (βSP), oxalate, and GMPPCP was conducted in the direction of PEP synthesis (OAA → PE...


Biochemistry 56: 2106-2115 (2017)


Article DOI: 10.1021/acs.biochem.7b00178
BindingDB Entry DOI: 10.7270/Q2D50KTV
More data for this
Ligand-Target Pair