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Compile Data Set for Download or QSAR

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


(Homo sapiens)
BDBM50209010
PNG
(3,5-dichloro-2-hydroxy-N-(4-methoxy-biphenyl-3-yl)...)
Show SMILES COc1ccc(cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O)-c1ccccc1
Show InChI InChI=1S/C19H15Cl2NO4S/c1-26-17-8-7-13(12-5-3-2-4-6-12)9-16(17)22-27(24,25)18-11-14(20)10-15(21)19(18)23/h2-11,22-23H,1H3
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n/an/a 130n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50209015
PNG
(3,5-dichloro-2-hydroxy-N-(2,4,6-triphenylphenyl)be...)
Show SMILES Oc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C30H21Cl2NO3S/c31-24-18-27(32)30(34)28(19-24)37(35,36)33-29-25(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-26(29)22-14-8-3-9-15-22/h1-19,33-34H
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n/an/a 190n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50394674
PNG
(CHEMBL2165254)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)c(Cl)c(O)cc3Cc2c1
Show InChI InChI=1S/C15H11ClO4/c1-6-2-7-4-8-5-10(18)13(16)15(20)12(8)14(19)11(7)9(17)3-6/h2-3,5,17-18,20H,4H2,1H3
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n/an/a 283n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACLY


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50209014
PNG
((Z)-3-phenylallyl 2-(3,5-dichloro-2-hydroxyphenyls...)
Show SMILES Oc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1ccccc1C(=O)OC\C=C/c1ccccc1
Show InChI InChI=1S/C22H17Cl2NO5S/c23-16-13-18(24)21(26)20(14-16)31(28,29)25-19-11-5-4-10-17(19)22(27)30-12-6-9-15-7-2-1-3-8-15/h1-11,13-14,25-26H,12H2/b9-6-
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n/an/a 340n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50209009
PNG
(2-isopropyl-5-methylcyclohexyl 2-(3,5-dichloro-2-h...)
Show SMILES CC(C)C1CCC(C)CC1OC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C23H27Cl2NO5S/c1-13(2)16-9-8-14(3)10-20(16)31-23(28)17-6-4-5-7-19(17)26-32(29,30)21-12-15(24)11-18(25)22(21)27/h4-7,11-14,16,20,26-27H,8-10H2,1-3H3
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n/an/a 370n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50209018
PNG
(3,5-dichloro-N-(3,5-di-tert-butylphenyl)-2-hydroxy...)
Show SMILES CC(C)(C)c1cc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc(c1)C(C)(C)C
Show InChI InChI=1S/C20H25Cl2NO3S/c1-19(2,3)12-7-13(20(4,5)6)9-15(8-12)23-27(25,26)17-11-14(21)10-16(22)18(17)24/h7-11,23-24H,1-6H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


Citation and Details
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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n/an/a 2.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50209013
PNG
(3,5-dichloro-N-(3,5-dichlorophenyl)-2-hydroxybenze...)
Show SMILES Oc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C12H7Cl4NO3S/c13-6-1-7(14)3-9(2-6)17-21(19,20)11-5-8(15)4-10(16)12(11)18/h1-5,17-18H
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n/an/a 2.30E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50209008
PNG
(3,5-dichloro-N-(2,5-di-tert-butylphenyl)-2-hydroxy...)
Show SMILES CC(C)(C)c1ccc(c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)c1)C(C)(C)C
Show InChI InChI=1S/C20H25Cl2NO3S/c1-19(2,3)12-7-8-14(20(4,5)6)16(9-12)23-27(25,26)17-11-13(21)10-15(22)18(17)24/h7-11,23-24H,1-6H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50209012
PNG
(3,5-dichloro-N-(4-hexylphenyl)-2-hydroxybenzenesul...)
Show SMILES CCCCCCc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
Show InChI InChI=1S/C18H21Cl2NO3S/c1-2-3-4-5-6-13-7-9-15(10-8-13)21-25(23,24)17-12-14(19)11-16(20)18(17)22/h7-12,21-22H,2-6H2,1H3
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n/an/a 6.90E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Rattus norvegicus)
BDBM50394675
PNG
(PURPURONE)
Show SMILES Oc1ccc(CCn2c3=C(C(=O)c4cc(O)c(O)cc4-c3c3-c4cc(O)c(O)cc4C(=O)C(c4ccc(O)c(O)c4)=c23)c2ccc(O)c(O)c2)cc1
Show InChI InChI=1S/C40H27NO11/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(51)23-15-31(49)29(47)13-21(23)35(37)36-22-14-30(48)32(50)16-24(22)40(52)34(38(36)41)19-4-8-26(44)28(46)12-19/h1-8,11-16,42-50H,9-10H2
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n/an/a 7.00E+3n/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of rat liver ACLY


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50209007
PNG
(3,5-dichloro-N-(3,5-difluorophenyl)-2-hydroxybenze...)
Show SMILES Oc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cc(F)cc(F)c1
Show InChI InChI=1S/C12H7Cl2F2NO3S/c13-6-1-10(14)12(18)11(2-6)21(19,20)17-9-4-7(15)3-8(16)5-9/h1-5,17-18H
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n/an/a 7.60E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50209017
PNG
(3,5-dichloro-2-hydroxy-N-(3-phenoxyphenyl)benzenes...)
Show SMILES Oc1c(Cl)cc(Cl)cc1S(=O)(=O)Nc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C18H13Cl2NO4S/c19-12-9-16(20)18(22)17(10-12)26(23,24)21-13-5-4-8-15(11-13)25-14-6-2-1-3-7-14/h1-11,21-22H
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n/an/a 8.10E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


Citation and Details
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens)
BDBM50209011
PNG
(CHEMBL250744 | N-(4-(3,5-dichloro-2-hydroxyphenyls...)
Show SMILES CN(C(C)=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1
Show InChI InChI=1S/C15H14Cl2N2O4S/c1-9(20)19(2)12-5-3-11(4-6-12)18-24(22,23)14-8-10(16)7-13(17)15(14)21/h3-8,18,21H,1-2H3
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n/an/a 1.09E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATP-citrate lyase


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


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



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)

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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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.


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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.


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
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