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5 similar compounds to monomer 14672

Compile data set for download or QSAR
Wt: 189.1
BDBM92494
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Wt: 192.1
BDBM92496
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Wt: 208.1
BDBM50036210
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Wt: 189.1
BDBM50244093
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Wt: 192.1
BDBM50431013
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 92494,92496,50036210,50244093,50431013   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
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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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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036210
PNG
((2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid ...)
Show SMILES O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
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150n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACLY


J Med Chem 54: 5615-38 (2011)


Article DOI: 10.1021/jm2005805
BindingDB Entry DOI: 10.7270/Q21N8261
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036210
PNG
((2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid ...)
Show SMILES O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
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150n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Reversible binding potential for rat ATP-Citrate Lyase as carbon-carbon bond cleavage activity in citrate substrate


J Med Chem 38: 537-43 (1995)


Article DOI: 10.1021/jm00003a016
BindingDB Entry DOI: 10.7270/Q21Z43GM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036210
PNG
((2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid ...)
Show SMILES O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
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8.00E+3n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACLY


Eur J Med Chem 157: 1276-1291 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.001
BindingDB Entry DOI: 10.7270/Q2N0197R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036210
PNG
((2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid ...)
Show SMILES O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
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8.00E+3n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACLY by fluorimetric analysis


J Med Chem 54: 5615-38 (2011)


Article DOI: 10.1021/jm2005805
BindingDB Entry DOI: 10.7270/Q21N8261
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 -5.87n/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
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50036210
PNG
((2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid ...)
Show SMILES O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
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3.00E+5n/an/an/an/an/an/an/an/a



University of Pisa

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver ACLY using varying levels of citrate as substrate


Eur J Med Chem 157: 1276-1291 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.001
BindingDB Entry DOI: 10.7270/Q2N0197R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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
Beta-lactamase


(Bacillus licheniformis)
BDBM50244093
PNG
(1-hydroxypropane-1,2,3-tricarboxylate | 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)/p-3
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2.20E+6n/an/an/an/an/an/a5.0n/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Inhibition of Bacillus licheniformis BS3 beta-lactamase at pH 5


Bioorg Med Chem Lett 19: 3593-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.149
BindingDB Entry DOI: 10.7270/Q2W9597J
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
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))
BDBM50244093
PNG
(1-hydroxypropane-1,2,3-tricarboxylate | 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)/p-3
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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
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens (Human))
BDBM50431013
PNG
(CHEMBL2338331 | L-Isocitrate)
Show SMILES O[C@@H]([C@@H](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)/t2-,4+/m1/s1
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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
ATP-citrate synthase


(Homo sapiens (Human))
BDBM50036210
PNG
((2S,3S)-3-Carboxy-2,3-dihydroxy-pentanedioic acid ...)
Show SMILES O[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
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n/an/a 150n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


Bioorg Med Chem Lett 17: 3208-11 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.017
BindingDB Entry DOI: 10.7270/Q27P8Z26
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 92494,92496,50036210,50244093,50431013
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Methyl-accepting chemotaxis protein (McpS)

(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM92494
JPEG
(Citrate | SODIUM CITRATE)
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-5.314.20-9.313.96n/a20



CSIC





J Biol Chem 285: 23126-36 (2010)

Methyl-accepting chemotaxis protein (McpS)

(Pseudomonas putida (Arthrobacter siderocapsulatus))
BDBM92496
JPEG
(Isocitrate)
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-4.664.20-8.843.48n/a20



CSIC





J Biol Chem 285: 23126-36 (2010)