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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 132.0
BDBM23230
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Wt: 88.1
BDBM26109
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Wt: 118.0
BDBM26121
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Wt: 116.0
BDBM26122
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Wt: 189.1
BDBM92494
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Wt: 134.0
BDBM92495
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Wt: 192.1
BDBM92496
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 41 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
Carbonic anhydrase 4


(Homo sapiens (human))
BDBM92494
PNG
(Citrate | SODIUM CITRATE)
Show SMILES OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
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PubMed
99n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase IV


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
beta-Carbonic Anhydrase


(Candida albicans (Yeast))
BDBM92494
PNG
(Citrate | SODIUM CITRATE)
Show SMILES OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
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3.91E+4n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans Nce103


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
β-Carbonic anhydrase (CA1)


(Flaveria bidentis (Coastal plain yellowtops))
BDBM92494
PNG
(Citrate | SODIUM CITRATE)
Show SMILES OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
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4.14E+4 -24.6n/an/an/an/an/a8.320



Istituto di Biostrutture e Bioimmagini-CNR



Assay Description
Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.


J Enzyme Inhib Med Chem 29: 500-4 (2014)


Article DOI: 10.3109/14756366.2013.813942
BindingDB Entry DOI: 10.7270/Q2WD3ZGT
More data for this
Ligand-Target Pair
Solute carrier family 22 member 20


(Mus musculus)
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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8.20E+4n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr


J Biol Chem 282: 23841-53 (2007)


Article DOI: 10.1074/jbc.M703467200
BindingDB Entry DOI: 10.7270/Q2W95B35
More data for this
Ligand-Target Pair
Phosphoenolpyruvate carboxykinase (PEPCK 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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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
Solute carrier family 22 member 6


(Mus musculus)
BDBM26122
PNG
((2E)-but-2-enedioic acid | Fumarate | fumarate, 10)
Show SMILES OC(=O)\C=C\C(O)=O
Show InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
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6.17E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr


J Biol Chem 282: 23841-53 (2007)


Article DOI: 10.1074/jbc.M703467200
BindingDB Entry DOI: 10.7270/Q2W95B35
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (human))
BDBM92494
PNG
(Citrate | SODIUM CITRATE)
Show SMILES OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
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1.67E+6n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase V


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM92494
PNG
(Citrate | SODIUM CITRATE)
Show SMILES OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
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PubMed
2.16E+6n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase2


Bioorg Med Chem 17: 2654-7 (2009)


Article DOI: 10.1016/j.bmc.2009.02.058
BindingDB Entry DOI: 10.7270/Q2TD9X8C
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM92494
PNG
(Citrate | SODIUM CITRATE)
Show SMILES OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
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2.16E+6n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase II


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Mus musculus)
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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3.50E+6n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr


J Biol Chem 282: 23841-53 (2007)


Article DOI: 10.1074/jbc.M703467200
BindingDB Entry DOI: 10.7270/Q2W95B35
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM92494
PNG
(Citrate | SODIUM CITRATE)
Show SMILES OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
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4.93E+6n/an/an/an/an/an/an/an/a



Università degli Studi di Firenze

Curated by ChEMBL


Assay Description
Binding affinity against human cytosolic Carbonic anhydrase IX


Bioorg Med Chem Lett 15: 573-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.057
BindingDB Entry DOI: 10.7270/Q2TH8M6D
More data for this
Ligand-Target Pair
Glycosylasparaginase (GA)


(Homo sapiens (Human))
BDBM26121
PNG
(Substrate analogue, 11 | Succinate | Succinic acid...)
Show SMILES OC(=O)CCC(O)=O
Show InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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5.00E+6 -13.7n/an/an/an/an/a5.837



University of North Carolina



Assay Description
Glycosylasparaginase activity was measured in citrate-phosphate buffer at pH 5.8 at 37 C. N-Acetyl-D-glucosamine released during the reaction was me...


J Enzym Inhib 16: 269-74 (2001)


BindingDB Entry DOI: 10.7270/Q2P55M2S
More data for this
Ligand-Target Pair
Porphobilinogen synthase


(Escherichia coli)
BDBM26121
PNG
(Substrate analogue, 11 | Succinate | Succinic acid...)
Show SMILES OC(=O)CCC(O)=O
Show InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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1.25E+7 -11.3n/an/an/an/an/a8.137



University of Neuchâtel



Assay Description
The PBGS assay is a colorimetric assay based on the reaction between PBG and 4-dimethylaminobenzaldehyde (Ehrlich's reagent).


Chembiochem 2: 343-54 (2001)


Article DOI: 10.1002/1439-7633(20010504)2
BindingDB Entry DOI: 10.7270/Q29Z93CN
More data for this
Ligand-Target Pair
Solute carrier family 22 member 20


(Mus musculus)
BDBM26122
PNG
((2E)-but-2-enedioic acid | Fumarate | fumarate, 10)
Show SMILES OC(=O)\C=C\C(O)=O
Show InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
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>3.16E+7n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr


J Biol Chem 282: 23841-53 (2007)


Article DOI: 10.1074/jbc.M703467200
BindingDB Entry DOI: 10.7270/Q2W95B35
More data for this
Ligand-Target Pair
Histone deacetylase 3/NCoR1


(Homo sapiens (human))
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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PubMed
n/an/a 9.00E+3n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC3


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (human))
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC8


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (human))
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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n/an/a 1.60E+4n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM26121
PNG
(Substrate analogue, 11 | Succinate | Succinic acid...)
Show SMILES OC(=O)CCC(O)=O
Show InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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n/an/a 8.53E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 at 293K temperature by solvent relaxation technique


J Med Chem 53: 867-75 (2010)


Article DOI: 10.1021/jm901537q
BindingDB Entry DOI: 10.7270/Q2JD4WWN
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens)
BDBM26122
PNG
((2E)-but-2-enedioic acid | Fumarate | fumarate, 10)
Show SMILES OC(=O)\C=C\C(O)=O
Show InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
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n/an/a 1.50E+5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM26122
PNG
((2E)-but-2-enedioic acid | Fumarate | fumarate, 10)
Show SMILES OC(=O)\C=C\C(O)=O
Show InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
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n/an/a 2.20E+5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis


J Med Chem 56: 547-55 (2013)


Article DOI: 10.1021/jm301583m
BindingDB Entry DOI: 10.7270/Q26Q1ZJV
More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (human))
BDBM26121
PNG
(Substrate analogue, 11 | Succinate | Succinic acid...)
Show SMILES OC(=O)CCC(O)=O
Show InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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n/an/a 7.10E+5n/an/an/an/a7.537



University of Oxford



Assay Description
A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...


J Med Chem 51: 7053-6 (2008)


Article DOI: 10.1021/jm800936s
BindingDB Entry DOI: 10.7270/Q2959FV4
More data for this
Ligand-Target Pair
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens)
BDBM92495
PNG
(Malate)
Show SMILES OC(CC(O)=O)C(O)=O
Show InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human hexahistidine-tagged full-length FTO expressed in Escherichia coli BL21 (DE3) using 3-methylthymidine as substrate assessed as in...


J Med Chem 56: 3680-8 (2013)


Article DOI: 10.1021/jm400193d
BindingDB Entry DOI: 10.7270/Q21V5GBQ
More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (human))
BDBM26122
PNG
((2E)-but-2-enedioic acid | Fumarate | fumarate, 10)
Show SMILES OC(=O)\C=C\C(O)=O
Show InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
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n/an/a 1.60E+6n/an/an/an/a7.537



University of Oxford



Assay Description
A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...


J Med Chem 51: 7053-6 (2008)


Article DOI: 10.1021/jm800936s
BindingDB Entry DOI: 10.7270/Q2959FV4
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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n/an/a>2.00E+6n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC9


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Histone deacetylase 7 (HDAC7)


(Homo sapiens (human))
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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n/an/a>2.00E+6n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC7


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Histone deacetylase 1/3/5/8


(Homo sapiens (Human))
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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n/an/a>2.00E+6n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC5


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Histone deacetylase 4


(Homo sapiens (Human))
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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n/an/a>2.00E+6n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC4


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (human))
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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n/an/a>2.00E+6n/an/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6


ACS Med Chem Lett 2: 39-42 (2011)


Article DOI: 10.1021/ml1001954
BindingDB Entry DOI: 10.7270/Q2TH8NQJ
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM26121
PNG
(Substrate analogue, 11 | Succinate | Succinic acid...)
Show SMILES OC(=O)CCC(O)=O
Show InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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n/an/a>1.00E+7n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of PHD2 (unknown origin)


J Med Chem 56: 547-55 (2013)


Article DOI: 10.1021/jm301583m
BindingDB Entry DOI: 10.7270/Q26Q1ZJV
More data for this
Ligand-Target Pair
Histone Lysine Demethylase


(Homo sapiens (human))
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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n/an/a>1.00E+7n/an/an/an/a7.537



University of Oxford



Assay Description
A coupled-assay for JMJD2E activity employing formaldehyde dehydrogenase (FDH) from Pseudomonas putida was developed. Formaldehyde release by demethy...


J Med Chem 51: 7053-6 (2008)


Article DOI: 10.1021/jm800936s
BindingDB Entry DOI: 10.7270/Q2959FV4
More data for this
Ligand-Target Pair
Methyl-accepting chemotaxis protein (McpS)


(Pseudomonas putida (Arthrobacter siderocapsulatus))
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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n/an/an/a 2.39E+4n/an/an/an/a20



CSIC



Assay Description
Measurements were done on a VP-microcalorimeter (MicroCal, Amherst, MA).


J Biol Chem 285: 23126-36 (2010)


Article DOI: 10.1074/jbc.M110.110403
BindingDB Entry DOI: 10.7270/Q2K64GNS
More data for this
Ligand-Target Pair
Methyl-accepting chemotaxis protein (McpS)


(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM92494
PNG
(Citrate | SODIUM CITRATE)
Show SMILES OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
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n/an/an/a 1.09E+5n/an/an/an/a20



CSIC



Assay Description
Measurements were done on a VP-microcalorimeter (MicroCal, Amherst, MA).


J Biol Chem 285: 23126-36 (2010)


Article DOI: 10.1074/jbc.M110.110403
BindingDB Entry DOI: 10.7270/Q2K64GNS
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM26121
PNG
(Substrate analogue, 11 | Succinate | Succinic acid...)
Show SMILES OC(=O)CCC(O)=O
Show InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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n/an/an/a>1.00E+5n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human PHD2 by nondenaturing ESI-MS


J Med Chem 53: 867-75 (2010)


Article DOI: 10.1021/jm901537q
BindingDB Entry DOI: 10.7270/Q2JD4WWN
More data for this
Ligand-Target Pair
Methyl-accepting chemotaxis protein (McpS)


(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM92496
PNG
(Isocitrate)
Show SMILES OC(C(CC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
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n/an/an/a 3.37E+5n/an/an/an/a20



CSIC



Assay Description
Measurements were done on a VP-microcalorimeter (MicroCal, Amherst, MA).


J Biol Chem 285: 23126-36 (2010)


Article DOI: 10.1074/jbc.M110.110403
BindingDB Entry DOI: 10.7270/Q2K64GNS
More data for this
Ligand-Target Pair
Methyl-accepting chemotaxis protein (McpS)


(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM26121
PNG
(Substrate analogue, 11 | Succinate | Succinic acid...)
Show SMILES OC(=O)CCC(O)=O
Show InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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n/an/an/a 8.20E+4n/an/an/an/a20



CSIC



Assay Description
Measurements were done on a VP-microcalorimeter (MicroCal, Amherst, MA).


J Biol Chem 285: 23126-36 (2010)


Article DOI: 10.1074/jbc.M110.110403
BindingDB Entry DOI: 10.7270/Q2K64GNS
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM26122
PNG
((2E)-but-2-enedioic acid | Fumarate | fumarate, 10)
Show SMILES OC(=O)\C=C\C(O)=O
Show InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
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n/an/an/a 2.00E+5n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis


J Med Chem 56: 547-55 (2013)


Article DOI: 10.1021/jm301583m
BindingDB Entry DOI: 10.7270/Q26Q1ZJV
More data for this
Ligand-Target Pair
Methyl-accepting chemotaxis protein (McpS)


(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM26109
PNG
(Butyrate | butanoic acid | butanoic acid, 4)
Show SMILES CCCC(O)=O
Show InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
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n/an/an/a 9.20E+4n/an/an/an/a20



CSIC



Assay Description
Measurements were done on a VP-microcalorimeter (MicroCal, Amherst, MA).


J Biol Chem 285: 23126-36 (2010)


Article DOI: 10.1074/jbc.M110.110403
BindingDB Entry DOI: 10.7270/Q2K64GNS
More data for this
Ligand-Target Pair
Methyl-accepting chemotaxis protein (McpS)


(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM92495
PNG
(Malate)
Show SMILES OC(CC(O)=O)C(O)=O
Show InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
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n/an/an/a 8.50E+3n/an/an/an/a20



CSIC



Assay Description
Measurements were done on a VP-microcalorimeter (MicroCal, Amherst, MA).


J Biol Chem 285: 23126-36 (2010)


Article DOI: 10.1074/jbc.M110.110403
BindingDB Entry DOI: 10.7270/Q2K64GNS
More data for this
Ligand-Target Pair
Methyl-accepting chemotaxis protein (McpS)


(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM26122
PNG
((2E)-but-2-enedioic acid | Fumarate | fumarate, 10)
Show SMILES OC(=O)\C=C\C(O)=O
Show InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
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n/an/an/a 1.70E+4n/an/an/an/a20



CSIC



Assay Description
Measurements were done on a VP-microcalorimeter (MicroCal, Amherst, MA).


J Biol Chem 285: 23126-36 (2010)


Article DOI: 10.1074/jbc.M110.110403
BindingDB Entry DOI: 10.7270/Q2K64GNS
More data for this
Ligand-Target Pair
Egl nine homolog 1


(Homo sapiens (Human))
BDBM26121
PNG
(Substrate analogue, 11 | Succinate | Succinic acid...)
Show SMILES OC(=O)CCC(O)=O
Show InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
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n/an/an/a>1.00E+5n/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human PHD2-Mn(II) using 12.5% H2O/87.5% D2O MQC spectrometer operated at 500 MHz at 298K temperature


J Med Chem 53: 867-75 (2010)


Article DOI: 10.1021/jm901537q
BindingDB Entry DOI: 10.7270/Q2JD4WWN
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 7 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Methyl-accepting chemotaxis protein (McpS)

(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM92495
JPEG
(Malate)
GoogleScholar
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PC cid
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-28.567.4-95.95.07n/a20



CSIC





J Biol Chem 285: 23126-36 (2010)

Methyl-accepting chemotaxis protein (McpS)

(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM26122
JPEG
((2E)-but-2-enedioic acid | Fumarate | fumarate, 10)
GoogleScholar
CHEBI
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PC cid
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PDB
-26.829.3-55.74.77n/a20



CSIC





J Biol Chem 285: 23126-36 (2010)

Methyl-accepting chemotaxis protein (McpS)

(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM23230
JPEG
(2-Oxosuccinic acid | 2-oxobutanedioic acid | Oxalo...)
GoogleScholar
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-25.999.7-1274.62n/a20



CSIC





J Biol Chem 285: 23126-36 (2010)

Methyl-accepting chemotaxis protein (McpS)

(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM26121
JPEG
(Substrate analogue, 11 | Succinate | Succinic acid...)
GoogleScholar
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-22.920.5-42.74.09n/a20



CSIC





J Biol Chem 285: 23126-36 (2010)

Methyl-accepting chemotaxis protein (McpS)

(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM26109
JPEG
(Butyrate | butanoic acid | butanoic acid, 4)
GoogleScholar
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-22.711.7-334.04n/a20



CSIC





J Biol Chem 285: 23126-36 (2010)

Methyl-accepting chemotaxis protein (McpS)

(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM92494
JPEG
(Citrate | SODIUM CITRATE)
GoogleScholar
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-22.217.6-393.96n/a20



CSIC





J Biol Chem 285: 23126-36 (2010)

Methyl-accepting chemotaxis protein (McpS)

(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM92496
JPEG
(Isocitrate)
GoogleScholar
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KEGG
PC cid
PC sid
-19.517.6-373.48n/a20



CSIC





J Biol Chem 285: 23126-36 (2010)