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Compile Data Set for Download or QSAR

Found 154 hits Enz. Inhib. hit(s) with Target = 'ATP-citrate synthase'   
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


Citation and Details
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)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066694
PNG
((S)-2-[(R)-7-(3-Chloro-9H-fluoren-9-yl)-2-hydroxy-...)
Show SMILES O[C@H](CCCCCC1c2ccccc2-c2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H27ClO6/c25-15-10-11-20-18(17-8-4-5-9-19(17)21(20)12-15)7-3-1-2-6-16(26)13-24(31,23(29)30)14-22(27)28/h4-5,8-12,16,18,26,31H,1-3,6-7,13-14H2,(H,27,28)(H,29,30)/t16-,18?,24+/m1/s1
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220n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50394668
PNG
(CHEMBL2163366)
Show SMILES O[C@@H](CCCCCC1c2ccccc2-c2cc(Cl)ccc12)C[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H27ClO6/c25-15-10-11-20-18(17-8-4-5-9-19(17)21(20)12-15)7-3-1-2-6-16(26)13-24(31,23(29)30)14-22(27)28/h4-5,8-12,16,18,26,31H,1-3,6-7,13-14H2,(H,27,28)(H,29,30)/t16-,18?,24+/m0/s1
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220n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACLY


J Med Chem 54: 5615-38 (2011)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066677
PNG
((S)-2-{(R)-8-[4-Chloro-2-(3,4-dimethyl-pyrrol-1-yl...)
Show SMILES Cc1cn(cc1C)-c1cc(Cl)ccc1CCCCCC[C@@H](O)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H32ClNO6/c1-16-14-26(15-17(16)2)21-11-19(25)10-9-18(21)7-5-3-4-6-8-20(27)12-24(32,23(30)31)13-22(28)29/h9-11,14-15,20,27,32H,3-8,12-13H2,1-2H3,(H,28,29)(H,30,31)/t20-,24+/m1/s1
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300n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50394671
PNG
(CHEMBL2165260)
Show SMILES Cc1cn(cc1C)-c1cc(Cl)ccc1CCCCCC[C@H](O)C[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H32ClNO6/c1-16-14-26(15-17(16)2)21-11-19(25)10-9-18(21)7-5-3-4-6-8-20(27)12-24(32,23(30)31)13-22(28)29/h9-11,14-15,20,27,32H,3-8,12-13H2,1-2H3,(H,28,29)(H,30,31)/t20-,24+/m0/s1
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300n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACLY


J Med Chem 54: 5615-38 (2011)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066677
PNG
((S)-2-{(R)-8-[4-Chloro-2-(3,4-dimethyl-pyrrol-1-yl...)
Show SMILES Cc1cn(cc1C)-c1cc(Cl)ccc1CCCCCC[C@@H](O)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H32ClNO6/c1-16-14-26(15-17(16)2)21-11-19(25)10-9-18(21)7-5-3-4-6-8-20(27)12-24(32,23(30)31)13-22(28)29/h9-11,14-15,20,27,32H,3-8,12-13H2,1-2H3,(H,28,29)(H,30,31)/t20-,24+/m1/s1
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300n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50394671
PNG
(CHEMBL2165260)
Show SMILES Cc1cn(cc1C)-c1cc(Cl)ccc1CCCCCC[C@H](O)C[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H32ClNO6/c1-16-14-26(15-17(16)2)21-11-19(25)10-9-18(21)7-5-3-4-6-8-20(27)12-24(32,23(30)31)13-22(28)29/h9-11,14-15,20,27,32H,3-8,12-13H2,1-2H3,(H,28,29)(H,30,31)/t20-,24+/m0/s1
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340n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACLY


J Med Chem 54: 5615-38 (2011)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066673
PNG
((S)-2-[(R)-7-(5-Chloro-2-phenyl-indol-1-yl)-2-hydr...)
Show SMILES O[C@H](CCCCCn1c(cc2cc(Cl)ccc12)-c1ccccc1)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H28ClNO6/c26-19-10-11-21-18(13-19)14-22(17-7-3-1-4-8-17)27(21)12-6-2-5-9-20(28)15-25(33,24(31)32)16-23(29)30/h1,3-4,7-8,10-11,13-14,20,28,33H,2,5-6,9,12,15-16H2,(H,29,30)(H,31,32)/t20-,25+/m1/s1
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370n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50394670
PNG
(CHEMBL2165263)
Show SMILES O[C@@H](CCCCCn1c(cc2cc(Cl)ccc12)-c1ccccc1)C[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H28ClNO6/c26-19-10-11-21-18(13-19)14-22(17-7-3-1-4-8-17)27(21)12-6-2-5-9-20(28)15-25(33,24(31)32)16-23(29)30/h1,3-4,7-8,10-11,13-14,20,28,33H,2,5-6,9,12,15-16H2,(H,29,30)(H,31,32)/t20-,25+/m0/s1
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370n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACLY


J Med Chem 54: 5615-38 (2011)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066676
PNG
((2S,3R)-2-[(R)-8-(2,4-Dichloro-phenyl)-2-hydroxy-o...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)([C@@H](O)C(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O7/c19-12-8-7-11(14(20)9-12)5-3-1-2-4-6-13(21)10-18(27,17(25)26)15(22)16(23)24/h7-9,13,15,21-22,27H,1-6,10H2,(H,23,24)(H,25,26)/t13-,15+,18+/m1/s1
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550n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACLY


J Med Chem 54: 5615-38 (2011)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066676
PNG
((2S,3R)-2-[(R)-8-(2,4-Dichloro-phenyl)-2-hydroxy-o...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)([C@@H](O)C(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O7/c19-12-8-7-11(14(20)9-12)5-3-1-2-4-6-13(21)10-18(27,17(25)26)15(22)16(23)24/h7-9,13,15,21-22,27H,1-6,10H2,(H,23,24)(H,25,26)/t13-,15+,18+/m1/s1
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550n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50394671
PNG
(CHEMBL2165260)
Show SMILES Cc1cn(cc1C)-c1cc(Cl)ccc1CCCCCC[C@H](O)C[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H32ClNO6/c1-16-14-26(15-17(16)2)21-11-19(25)10-9-18(21)7-5-3-4-6-8-20(27)12-24(32,23(30)31)13-22(28)29/h9-11,14-15,20,27,32H,3-8,12-13H2,1-2H3,(H,28,29)(H,30,31)/t20-,24+/m0/s1
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580n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACLY


J Med Chem 54: 5615-38 (2011)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066688
PNG
((2S,3S)-2-[(R)-8-(2,4-Dichloro-phenyl)-2-hydroxy-o...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)([C@H](O)C(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O7/c19-12-8-7-11(14(20)9-12)5-3-1-2-4-6-13(21)10-18(27,17(25)26)15(22)16(23)24/h7-9,13,15,21-22,27H,1-6,10H2,(H,23,24)(H,25,26)/t13-,15-,18+/m1/s1
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620n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50394672
PNG
(CHEMBL2165259)
Show SMILES O[C@@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@@](O)([C@@H](O)C(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O7/c19-12-8-7-11(14(20)9-12)5-3-1-2-4-6-13(21)10-18(27,17(25)26)15(22)16(23)24/h7-9,13,15,21-22,27H,1-6,10H2,(H,23,24)(H,25,26)/t13-,15-,18+/m0/s1
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620n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACLY


J Med Chem 54: 5615-38 (2011)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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700n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


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


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50394678
PNG
(CHEMBL2165261)
Show SMILES OC(=O)C[C@](O)(C(O)=O)C(F)(F)C(O)=O
Show InChI InChI=1S/C6H6F2O7/c7-6(8,4(13)14)5(15,3(11)12)1-2(9)10/h15H,1H2,(H,9,10)(H,11,12)(H,13,14)/t5-/m0/s1
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700n/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)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50394669
PNG
(CHEMBL2165264)
Show SMILES O[C@@H](CCCCCn1c2ccccc2c2cc(Cl)ccc12)C[C@@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C23H26ClNO6/c24-15-9-10-20-18(12-15)17-7-3-4-8-19(17)25(20)11-5-1-2-6-16(26)13-23(31,22(29)30)14-21(27)28/h3-4,7-10,12,16,26,31H,1-2,5-6,11,13-14H2,(H,27,28)(H,29,30)/t16-,23+/m0/s1
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710n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACLY


J Med Chem 54: 5615-38 (2011)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066682
PNG
((S)-2-[(R)-7-(3-Chloro-carbazol-9-yl)-2-hydroxy-he...)
Show SMILES O[C@H](CCCCCn1c2ccccc2c2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C23H26ClNO6/c24-15-9-10-20-18(12-15)17-7-3-4-8-19(17)25(20)11-5-1-2-6-16(26)13-23(31,22(29)30)14-21(27)28/h3-4,7-10,12,16,26,31H,1-2,5-6,11,13-14H2,(H,27,28)(H,29,30)/t16-,23+/m1/s1
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710n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066689
PNG
((S)-2-[(R)-8-(5-Chloro-biphenyl-2-yl)-2-hydroxy-oc...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1-c1ccccc1)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H29ClO6/c25-19-13-12-18(21(14-19)17-8-5-3-6-9-17)10-4-1-2-7-11-20(26)15-24(31,23(29)30)16-22(27)28/h3,5-6,8-9,12-14,20,26,31H,1-2,4,7,10-11,15-16H2,(H,27,28)(H,29,30)/t20-,24+/m1/s1
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750n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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880n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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880n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ACLY


J Med Chem 54: 5615-38 (2011)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


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


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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1.00E+3n/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)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was tested agianst human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066683
PNG
((S)-2-((R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Sinhgad College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of human ATP citrate lyase


Bioorg Med Chem 15: 4674-99 (2007)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066672
PNG
((S)-2-[(R)-8-(2-Benzyloxy-4-chloro-phenyl)-2-hydro...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1OCc1ccccc1)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H31ClO7/c26-20-13-12-19(22(14-20)33-17-18-8-4-3-5-9-18)10-6-1-2-7-11-21(27)15-25(32,24(30)31)16-23(28)29/h3-5,8-9,12-14,21,27,32H,1-2,6-7,10-11,15-17H2,(H,28,29)(H,30,31)/t21-,25+/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50053000
PNG
(2-[8-(2,4-Dichloro-phenyl)-2-oxo-octyl]-2-hydroxy-...)
Show SMILES OC(=O)CC(O)(CC(=O)CCCCCCc1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C18H22Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,26H,1-6,10-11H2,(H,22,23)(H,24,25)
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1.20E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.


J Med Chem 39: 3569-84 (1996)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50066684
PNG
((S)-2-[8-(2,4-Dichloro-phenyl)-2-oxo-octyl]-2-hydr...)
Show SMILES OC(=O)C[C@@](O)(CC(=O)CCCCCCc1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C18H22Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t18-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


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


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066685
PNG
((S)-2-[(R)-7-(5,7-Dichloro-indol-1-yl)-2-hydroxy-h...)
Show SMILES O[C@H](CCCCCn1ccc2cc(Cl)cc(Cl)c12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C19H23Cl2NO6/c20-13-8-12-5-7-22(17(12)15(21)9-13)6-3-1-2-4-14(23)10-19(28,18(26)27)11-16(24)25/h5,7-9,14,23,28H,1-4,6,10-11H2,(H,24,25)(H,26,27)/t14-,19+/m1/s1
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1.80E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066692
PNG
((S)-2-((S)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-...)
Show SMILES O[C@@H](CCCCCCc1ccc(Cl)cc1Cl)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50053001
PNG
(2-[6-(2,4-Dichloro-phenyl)-hexylsulfanylmethyl]-su...)
Show SMILES OC(=O)CC(CSCCCCCCc1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C17H22Cl2O4S/c18-14-7-6-12(15(19)10-14)5-3-1-2-4-8-24-11-13(17(22)23)9-16(20)21/h6-7,10,13H,1-5,8-9,11H2,(H,20,21)(H,22,23)
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2.60E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.


J Med Chem 39: 3569-84 (1996)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066680
PNG
((S)-2-[(R)-8-(5-Chloro-4'-methyl-biphenyl-2-yl)-2-...)
Show SMILES Cc1ccc(cc1)-c1cc(Cl)ccc1CCCCCC[C@@H](O)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H31ClO6/c1-17-8-10-19(11-9-17)22-14-20(26)13-12-18(22)6-4-2-3-5-7-21(27)15-25(32,24(30)31)16-23(28)29/h8-14,21,27,32H,2-7,15-16H2,1H3,(H,28,29)(H,30,31)/t21-,25+/m1/s1
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2.70E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066687
PNG
((S)-2-[(R)-8-(5-Chloro-4'-fluoro-biphenyl-2-yl)-2-...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1-c1ccc(F)cc1)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H28ClFO6/c25-18-10-7-16(21(13-18)17-8-11-19(26)12-9-17)5-3-1-2-4-6-20(27)14-24(32,23(30)31)15-22(28)29/h7-13,20,27,32H,1-6,14-15H2,(H,28,29)(H,30,31)/t20-,24+/m1/s1
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2.70E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066686
PNG
((S)-2-[(R)-7-(3-Benzyl-5-chloro-indol-1-yl)-2-hydr...)
Show SMILES O[C@H](CCCCCn1cc(Cc2ccccc2)c2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H30ClNO6/c27-20-10-11-23-22(14-20)19(13-18-7-3-1-4-8-18)17-28(23)12-6-2-5-9-21(29)15-26(34,25(32)33)16-24(30)31/h1,3-4,7-8,10-11,14,17,21,29,34H,2,5-6,9,12-13,15-16H2,(H,30,31)(H,32,33)/t21-,26+/m1/s1
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2.90E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066678
PNG
((S)-2-[(R)-7-(6-Chloro-1,2,3,4-tetrahydro-carbazol...)
Show SMILES O[C@H](CCCCCn1c2CCCCc2c2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C23H30ClNO6/c24-15-9-10-20-18(12-15)17-7-3-4-8-19(17)25(20)11-5-1-2-6-16(26)13-23(31,22(29)30)14-21(27)28/h9-10,12,16,26,31H,1-8,11,13-14H2,(H,27,28)(H,29,30)/t16-,23+/m1/s1
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2.90E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50066697
PNG
((S)-2-[8-(2,4-Dichloro-phenyl)-octyl]-2-hydroxy-su...)
Show SMILES OC(=O)C[C@@](O)(CCCCCCCCc1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C18H24Cl2O5/c19-14-9-8-13(15(20)11-14)7-5-3-1-2-4-6-10-18(25,17(23)24)12-16(21)22/h8-9,11,25H,1-7,10,12H2,(H,21,22)(H,23,24)/t18-/m0/s1
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2.90E+3n/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)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50052995
PNG
(2-{2-[5-(2,4-Dichloro-phenyl)-pentylsulfanyl]-ethy...)
Show SMILES OC(=O)CC(O)(CCSCCCCCc1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C17H22Cl2O5S/c18-13-6-5-12(14(19)10-13)4-2-1-3-8-25-9-7-17(24,16(22)23)11-15(20)21/h5-6,10,24H,1-4,7-9,11H2,(H,20,21)(H,22,23)
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2.90E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.


J Med Chem 39: 3569-84 (1996)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50052989
PNG
(2-[8-(2,4-Dichloro-phenyl)-octyl]-2-hydroxy-succin...)
Show SMILES OC(=O)CC(O)(CCCCCCCCc1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C18H24Cl2O5/c19-14-9-8-13(15(20)11-14)7-5-3-1-2-4-6-10-18(25,17(23)24)12-16(21)22/h8-9,11,25H,1-7,10,12H2,(H,21,22)(H,23,24)
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2.90E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH.


J Med Chem 39: 3569-84 (1996)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50018569
PNG
(3,3,14,14-Tetramethyl-hexadecanedioic acid | CHEMB...)
Show SMILES CC(C)(CCCCCCCCCCC(C)(C)CC(O)=O)CC(O)=O
Show InChI InChI=1S/C20H38O4/c1-19(2,15-17(21)22)13-11-9-7-5-6-8-10-12-14-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)
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3.00E+3n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver ACLY using CoA as substrate by spectrophotometric analysis


J Med Chem 54: 5615-38 (2011)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066693
PNG
((S)-2-[(R)-8-(5-Chloro-indol-1-yl)-2-hydroxy-octyl...)
Show SMILES O[C@H](CCCCCCn1ccc2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H26ClNO6/c21-15-6-7-17-14(11-15)8-10-22(17)9-4-2-1-3-5-16(23)12-20(28,19(26)27)13-18(24)25/h6-8,10-11,16,23,28H,1-5,9,12-13H2,(H,24,25)(H,26,27)/t16-,20+/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50053020
PNG
(2-[6-(2,4-Dichloro-phenyl)-hexylsulfanylmethyl]-2-...)
Show SMILES OC(=O)CC(O)(CSCCCCCCc1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C17H22Cl2O5S/c18-13-7-6-12(14(19)9-13)5-3-1-2-4-8-25-11-17(24,16(22)23)10-15(20)21/h6-7,9,24H,1-5,8,10-11H2,(H,20,21)(H,22,23)
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3.30E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant ATP-Citrate Lyase activity as maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH


J Med Chem 39: 3569-84 (1996)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066699
PNG
((S)-2-[(R)-7-(5-Chloro-indol-1-yl)-2-hydroxy-hepty...)
Show SMILES O[C@H](CCCCCn1ccc2cc(Cl)ccc12)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C19H24ClNO6/c20-14-5-6-16-13(10-14)7-9-21(16)8-3-1-2-4-15(22)11-19(27,18(25)26)12-17(23)24/h5-7,9-10,15,22,27H,1-4,8,11-12H2,(H,23,24)(H,25,26)/t15-,19+/m1/s1
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3.50E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066702
PNG
((S)-2-[(R)-8-(4-Chloro-2-pyrrol-1-yl-phenyl)-2-hyd...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1-n1cccc1)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C22H28ClNO6/c23-17-10-9-16(19(13-17)24-11-5-6-12-24)7-3-1-2-4-8-18(25)14-22(30,21(28)29)15-20(26)27/h5-6,9-13,18,25,30H,1-4,7-8,14-15H2,(H,26,27)(H,28,29)/t18-,22+/m1/s1
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3.90E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066695
PNG
((S)-2-[(R)-8-(5,4'-Dichloro-biphenyl-2-yl)-2-hydro...)
Show SMILES O[C@H](CCCCCCc1ccc(Cl)cc1-c1ccc(Cl)cc1)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C24H28Cl2O6/c25-18-10-7-17(8-11-18)21-13-19(26)12-9-16(21)5-3-1-2-4-6-20(27)14-24(32,23(30)31)15-22(28)29/h7-13,20,27,32H,1-6,14-15H2,(H,28,29)(H,30,31)/t20-,24+/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066700
PNG
((S)-2-[(R)-8-(5-Chloro-4'-methoxy-biphenyl-2-yl)-2...)
Show SMILES COc1ccc(cc1)-c1cc(Cl)ccc1CCCCCC[C@@H](O)C[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C25H31ClO7/c1-33-21-12-9-18(10-13-21)22-14-19(26)11-8-17(22)6-4-2-3-5-7-20(27)15-25(32,24(30)31)16-23(28)29/h8-14,20,27,32H,2-7,15-16H2,1H3,(H,28,29)(H,30,31)/t20-,25+/m1/s1
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5.10E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50066701
PNG
((R)-2-[(S)-8-(2,4-Dichloro-phenyl)-1-hydroxy-octyl...)
Show SMILES O[C@@H](CCCCCCCc1ccc(Cl)cc1Cl)[C@](O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C18H24Cl2O6/c19-13-9-8-12(14(20)10-13)6-4-2-1-3-5-7-15(21)18(26,17(24)25)11-16(22)23/h8-10,15,21,26H,1-7,11H2,(H,22,23)(H,24,25)/t15-,18+/m0/s1
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5.70E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against human recombinant ATP-Citrate Lyase (ACL) enzyme


J Med Chem 41: 3582-95 (1998)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50052985
PNG
(2-[5-(2,4-Dichloro-phenyl)-pentylsulfanylmethyl]-2...)
Show SMILES OC(=O)CC(O)(CSCCCCCc1ccc(Cl)cc1Cl)C(O)=O
Show InChI InChI=1S/C16H20Cl2O5S/c17-12-6-5-11(13(18)8-12)4-2-1-3-7-24-10-16(23,15(21)22)9-14(19)20/h5-6,8,23H,1-4,7,9-10H2,(H,19,20)(H,21,22)
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6.80E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant ATP-Citrate Lyase activity as maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH


J Med Chem 39: 3569-84 (1996)

More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM15361
PNG
((1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-me...)
Show SMILES C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15-/m1/s1
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7.00E+3n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat liver ACLY using ATP as substrate by spectrophotometric analysis


J Med Chem 54: 5615-38 (2011)

More data for this
Ligand-Target Pair
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