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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 217.1
BDBM50004264
Wt: 217.1
BDBM50004265
Wt: 208.1
BDBM50036218
Wt: 224.1
BDBM50036219
Wt: 190.1
BDBM50036220
Wt: 224.1
BDBM50036221
Wt: 174.1
BDBM50036222
Purchase
Wt: 208.1
BDBM50036210
Purchase
Wt: 174.1
BDBM50036212
Purchase
Wt: 208.5
BDBM50036213
Wt: 190.1
BDBM50036215
Wt: 130.0
BDBM50036216
Purchase
Wt: 207.1
BDBM50066696
Wt: 190.1
BDBM50394667
Purchase
Wt: 190.1
BDBM50394676
Displayed 1 to 15 (of 132 total )  |  Next  |  Last  >>

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

Found 20 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
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
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
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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50066696
PNG
((2S,3S)-2-Amino-3-carboxy-3-hydroxy-pentanedioic a...)
Show SMILES N[C@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C6H9NO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-,6+/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was tested agianst ATP-Citrate Lyase (ACL) enzyme in rat


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036215
PNG
((2S,3R)-2-Carboxymethyl-oxirane-2,3-dicarboxylic a...)
Show SMILES OC(=O)C[C@@]1(O[C@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6-/m0/s1
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1.80E+4n/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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50394676
PNG
(CHEMBL2165252)
Show SMILES OC(=O)C[C@]1(O[C@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6+/m0/s1
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1.80E+4n/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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50394667
PNG
(CHEMBL2165253)
Show SMILES OC(=O)[C@H]1OC(=O)C[C@@]1(O)C(O)=O
Show InChI InChI=1S/C6H6O7/c7-2-1-6(12,5(10)11)3(13-2)4(8)9/h3,12H,1H2,(H,8,9)(H,10,11)/t3-,6+/m1/s1
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5.00E+4n/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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036219
PNG
((2S,3R)-3-Carboxy-3-hydroxy-2-mercapto-pentanedioi...)
Show SMILES OC(=O)C[C@](O)([C@H](S)C(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O7S/c7-2(8)1-6(13,5(11)12)3(14)4(9)10/h3,13-14H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6+/m1/s1
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5.80E+4n/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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036219
PNG
((2S,3R)-3-Carboxy-3-hydroxy-2-mercapto-pentanedioi...)
Show SMILES OC(=O)C[C@](O)([C@H](S)C(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O7S/c7-2(8)1-6(13,5(11)12)3(14)4(9)10/h3,13-14H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6+/m1/s1
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5.80E+4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was tested agianst ATP-Citrate Lyase (ACL) enzyme in rat


J Med Chem 41: 3582-95 (1998)


Article DOI: 10.1021/jm980091z
BindingDB Entry DOI: 10.7270/Q2B8577D
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036221
PNG
((2R,3R)-3-Carboxy-3-hydroxy-2-mercapto-pentanedioi...)
Show SMILES OC(=O)C[C@](O)([C@@H](S)C(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O7S/c7-2(8)1-6(13,5(11)12)3(14)4(9)10/h3,13-14H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6-/m0/s1
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1.50E+5n/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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036218
PNG
(3-Carboxy-3-mercapto-pentanedioic acid | CHEMBL151...)
Show SMILES OC(=O)CC(S)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C6H8O6S/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)
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2.95E+5n/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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036213
PNG
((R)-2-((R)-Carboxy-chloro-methyl)-4-oxo-oxetane-2-...)
Show SMILES OC(=O)[C@H](Cl)[C@@]1(CC(=O)O1)C(O)=O
Show InChI InChI=1S/C6H5ClO6/c7-3(4(9)10)6(5(11)12)1-2(8)13-6/h3H,1H2,(H,9,10)(H,11,12)/t3-,6-/m0/s1
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3.40E+5n/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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036220
PNG
((2S,3S)-2-Carboxymethyl-oxirane-2,3-dicarboxylic a...)
Show SMILES OC(=O)C[C@@]1(O[C@@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C6H6O7/c7-2(8)1-6(5(11)12)3(13-6)4(9)10/h3H,1H2,(H,7,8)(H,9,10)(H,11,12)/t3-,6+/m1/s1
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4.00E+5n/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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036222
PNG
((1Z)-prop-1-ene-1,2,3-tricarboxylic acid | (Z)-1-p...)
Show SMILES OC(=O)C\C(=C\C(O)=O)C(O)=O
Show InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
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>1.00E+6n/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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036216
PNG
(2-methylenesuccinic acid | 2-methylidenebutanedioi...)
Show SMILES OC(=O)CC(=C)C(O)=O
Show InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)
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>1.00E+6n/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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50036212
PNG
((1E)-1-propene-1,2,3-tricarboxylic acid | (1E)-pro...)
Show SMILES OC(=O)C\C(=C/C(O)=O)C(O)=O
Show InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+
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>1.00E+6n/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
ATP-citrate synthase


(Rattus norvegicus)
BDBM50004265
PNG
(2-(3-Hydroxy-2-oxo-azetidin-3-ylmethyl)-succinic a...)
Show SMILES OC(=O)C[C@H](C[C@]1(O)CNC1=O)C(O)=O
Show InChI InChI=1S/C8H11NO6/c10-5(11)1-4(6(12)13)2-8(15)3-9-7(8)14/h4,15H,1-3H2,(H,9,14)(H,10,11)(H,12,13)/t4-,8+/m1/s1
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>9.00E+6n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Reversible binding Ki was measured by the inhibition of the carbon-carbon bond cleavage activity against rat ATP-Citrate Lyase


J Med Chem 35: 4875-84 (1992)


Article DOI: 10.1021/jm00104a014
BindingDB Entry DOI: 10.7270/Q2G73FBC
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50004264
PNG
(2-(3-Hydroxy-2-oxo-azetidin-3-ylmethyl)-succinic a...)
Show SMILES OC(=O)C[C@H](C[C@@]1(O)CNC1=O)C(O)=O
Show InChI InChI=1S/C8H11NO6/c10-5(11)1-4(6(12)13)2-8(15)3-9-7(8)14/h4,15H,1-3H2,(H,9,14)(H,10,11)(H,12,13)/t4-,8-/m1/s1
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>2.00E+7n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Reversible binding Ki was measured by the inhibition of the carbon-carbon bond cleavage activity against rat ATP-Citrate Lyase


J Med Chem 35: 4875-84 (1992)


Article DOI: 10.1021/jm00104a014
BindingDB Entry DOI: 10.7270/Q2G73FBC
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
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
Alpha-ketoglutarate-dependent dioxygenase FTO


(Homo sapiens)
BDBM50036222
PNG
((1Z)-prop-1-ene-1,2,3-tricarboxylic acid | (Z)-1-p...)
Show SMILES OC(=O)C\C(=C\C(O)=O)C(O)=O
Show InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
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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