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Compile Data Set for Download or QSAR

Found 15 hits of ic50 data for polymerid = 50001895,50002343   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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


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

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)

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


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

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


J Med Chem 54: 5615-38 (2011)

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


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

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


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

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


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

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


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

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


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

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


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

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


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

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


J Med Chem 54: 5615-38 (2011)

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


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

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


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

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


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

More data for this
Ligand-Target Pair