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Articleid 50029004

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50280660
PNG
(CHEMBL11891 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES [#8]-[#6@H](-[#6]-[#6@H](-[#8])\[#6]=[#6]\[#6](=[#6](/c1ccc(F)cc1)-c1ccc(F)cc1)\n1cnnn1)-[#6]-[#6](-[#8-])=O
Show InChI InChI=1S/C22H20F2N4O4/c23-16-5-1-14(2-6-16)22(15-3-7-17(24)8-4-15)20(28-13-25-26-27-28)10-9-18(29)11-19(30)12-21(31)32/h1-10,13,18-19,29-30H,11-12H2,(H,31,32)/p-1/b10-9+/t18-,19-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against HMG-CoA reductase from rat hepatocyte

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014345
PNG
(CHEMBL11804 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES [#6]-n1nnnc1\[#6](\[#6]=[#6]\[#6@@H](-[#8])-[#6]-[#6@@H](-[#8])-[#6]-[#6](-[#8-])=O)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18-,19-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against HMG-CoA reductase in HepG2 cells

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014345
PNG
(CHEMBL11804 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES [#6]-n1nnnc1\[#6](\[#6]=[#6]\[#6@@H](-[#8])-[#6]-[#6@@H](-[#8])-[#6]-[#6](-[#8-])=O)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18-,19-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against HMG-CoA reductase in liver cell preparation

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Mus musculus)		BDBM50004774
PNG
((S)-2-Methyl-butyric acid (1S,3R,7S,8S,8aR)-8-[2-(...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12 |c:13,t:11|
Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21-,23-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for inhibitory activity against isolated enzyme HMG-CoA reductase

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50004774
PNG
((S)-2-Methyl-butyric acid (1S,3R,7S,8S,8aR)-8-[2-(...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12 |c:13,t:11|
Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21-,23-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against HMG-CoA reductase from rat hepatocyte

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50004774
PNG
((S)-2-Methyl-butyric acid (1S,3R,7S,8S,8aR)-8-[2-(...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12 |c:13,t:11|
Show InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21-,23-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against HMG-CoA reductase in HepG2 cells

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Mus musculus)		BDBM50014345
PNG
(CHEMBL11804 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES [#6]-n1nnnc1\[#6](\[#6]=[#6]\[#6@@H](-[#8])-[#6]-[#6@@H](-[#8])-[#6]-[#6](-[#8-])=O)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18-,19-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for inhibitory activity against isolated enzyme HMG-CoA reductase

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50280661
PNG
(CHEMBL276717 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluo...)
Show SMILES [#6]-c1nnnn1\[#6](\[#6]=[#6]\[#6@@H](-[#8])-[#6]-[#6@@H](-[#8])-[#6]-[#6](-[#8-])=O)=[#6](/c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-14-26-27-28-29(14)21(11-10-19(30)12-20(31)13-22(32)33)23(15-2-6-17(24)7-3-15)16-4-8-18(25)9-5-16/h2-11,19-20,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t19-,20-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against HMG-CoA reductase from rat hepatocyte

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Mus musculus)		BDBM50280660
PNG
(CHEMBL11891 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES [#8]-[#6@H](-[#6]-[#6@H](-[#8])\[#6]=[#6]\[#6](=[#6](/c1ccc(F)cc1)-c1ccc(F)cc1)\n1cnnn1)-[#6]-[#6](-[#8-])=O
Show InChI InChI=1S/C22H20F2N4O4/c23-16-5-1-14(2-6-16)22(15-3-7-17(24)8-4-15)20(28-13-25-26-27-28)10-9-18(29)11-19(30)12-21(31)32/h1-10,13,18-19,29-30H,11-12H2,(H,31,32)/p-1/b10-9+/t18-,19-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for inhibitory activity against isolated enzyme HMG-CoA reductase

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Mus musculus)		BDBM50280661
PNG
(CHEMBL276717 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluo...)
Show SMILES [#6]-c1nnnn1\[#6](\[#6]=[#6]\[#6@@H](-[#8])-[#6]-[#6@@H](-[#8])-[#6]-[#6](-[#8-])=O)=[#6](/c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-14-26-27-28-29(14)21(11-10-19(30)12-20(31)13-22(32)33)23(15-2-6-17(24)7-3-15)16-4-8-18(25)9-5-16/h2-11,19-20,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t19-,20-/m1/s1
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n/an/a 630n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for inhibitory activity against isolated enzyme HMG-CoA reductase

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50280661
PNG
(CHEMBL276717 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluo...)
Show SMILES [#6]-c1nnnn1\[#6](\[#6]=[#6]\[#6@@H](-[#8])-[#6]-[#6@@H](-[#8])-[#6]-[#6](-[#8-])=O)=[#6](/c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-14-26-27-28-29(14)21(11-10-19(30)12-20(31)13-22(32)33)23(15-2-6-17(24)7-3-15)16-4-8-18(25)9-5-16/h2-11,19-20,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t19-,20-/m1/s1
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n/an/a 1.29E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against HMG-CoA reductase in HepG2 cells

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50014345
PNG
(CHEMBL11804 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES [#6]-n1nnnc1\[#6](\[#6]=[#6]\[#6@@H](-[#8])-[#6]-[#6@@H](-[#8])-[#6]-[#6](-[#8-])=O)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18-,19-/m1/s1
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n/an/a 1.34E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against HMG-CoA reductase in testes cell preparation

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50014345
PNG
(CHEMBL11804 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES [#6]-n1nnnc1\[#6](\[#6]=[#6]\[#6@@H](-[#8])-[#6]-[#6@@H](-[#8])-[#6]-[#6](-[#8-])=O)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18-,19-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against HMG-CoA reductase in adrenal cell preparation

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50280660
PNG
(CHEMBL11891 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES [#8]-[#6@H](-[#6]-[#6@H](-[#8])\[#6]=[#6]\[#6](=[#6](/c1ccc(F)cc1)-c1ccc(F)cc1)\n1cnnn1)-[#6]-[#6](-[#8-])=O
Show InChI InChI=1S/C22H20F2N4O4/c23-16-5-1-14(2-6-16)22(15-3-7-17(24)8-4-15)20(28-13-25-26-27-28)10-9-18(29)11-19(30)12-21(31)32/h1-10,13,18-19,29-30H,11-12H2,(H,31,32)/p-1/b10-9+/t18-,19-/m1/s1
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n/an/a 1.72E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against HMG-CoA reductase in HepG2 cells

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014345
PNG
(CHEMBL11804 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES [#6]-n1nnnc1\[#6](\[#6]=[#6]\[#6@@H](-[#8])-[#6]-[#6@@H](-[#8])-[#6]-[#6](-[#8-])=O)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18-,19-/m1/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against HMG-CoA reductase in bovine occular cell preparation

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50014345
PNG
(CHEMBL11804 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES [#6]-n1nnnc1\[#6](\[#6]=[#6]\[#6@@H](-[#8])-[#6]-[#6@@H](-[#8])-[#6]-[#6](-[#8-])=O)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18-,19-/m1/s1
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Article
n/an/a 3.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against rat hepatocyte

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014345
PNG
(CHEMBL11804 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES [#6]-n1nnnc1\[#6](\[#6]=[#6]\[#6@@H](-[#8])-[#6]-[#6@@H](-[#8])-[#6]-[#6](-[#8-])=O)=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18-,19-/m1/s1
PDB
MMDB

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Article
n/an/a 3.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory activity against HMG-CoA reductase in spleen cell preparation

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Mus musculus)		BDBM50280662
PNG
(CHEMBL268767 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluo...)
Show SMILES [#8]-[#6@H](-[#6]-[#6@H](-[#8])\[#6]=[#6]\[#6](=[#6](\c1ccc(F)cc1)-c1ccc(F)cc1)\n1nnnc1-c1ccccc1)-[#6]-[#6](-[#8-])=O
Show InChI InChI=1S/C28H24F2N4O4/c29-21-10-6-18(7-11-21)27(19-8-12-22(30)13-9-19)25(15-14-23(35)16-24(36)17-26(37)38)34-28(31-32-33-34)20-4-2-1-3-5-20/h1-15,23-24,35-36H,16-17H2,(H,37,38)/p-1/b15-14+/t23-,24-/m1/s1
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Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for inhibitory activity against isolated enzyme HMG-CoA reductase

Bioorg Med Chem Lett 2: 1085-1088 (1992)


Article DOI: 10.1016/S0960-894X(00)80623-X
BindingDB Entry DOI: 10.7270/Q2NG4QJQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%