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Compile Data Set for Download or QSAR

Found 1382 hits Enz. Inhib. hit(s) with Target = 'HMG-CoA reductase'   
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 (HMG-CoA)


(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
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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0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human HMGCoA reductase


J Nat Prod 52: 153-161 (1989)


Article DOI: 10.1021/np50061a020
BindingDB Entry DOI: 10.7270/Q28052MW
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM18372
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O
Show InChI InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Universidad Nacional Autónoma de México

Curated by ChEMBL


Assay Description
Inhibitory constant against HMG-CoA reductase


Bioorg Med Chem Lett 15: 989-94 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.046
BindingDB Entry DOI: 10.7270/Q2BC3Z1P
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011036
PNG
((S)-((1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxo-...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of purified human kidney renin, fluorometric assay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration


J Med Chem 30: 1858-73 (1987)


Article DOI: 10.1021/jm00393a030
BindingDB Entry DOI: 10.7270/Q2TX3DCD
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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2.60n/an/an/an/an/an/an/an/a



Universidad Nacional Autónoma de México

Curated by ChEMBL


Assay Description
Inhibitory constant against HMG-CoA reductase


Bioorg Med Chem Lett 15: 989-94 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.046
BindingDB Entry DOI: 10.7270/Q2BC3Z1P
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50279858
PNG
((3R,5R)-7-(2-Benzyloxy-4,6-dichloro-phenyl)-3,5-di...)
Show SMILES O[C@H](CCc1c(Cl)cc(Cl)cc1OCc1ccccc1)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C20H22Cl2O5/c21-14-8-18(22)17(7-6-15(23)10-16(24)11-20(25)26)19(9-14)27-12-13-4-2-1-3-5-13/h1-5,8-9,15-16,23-24H,6-7,10-12H2,(H,25,26)/t15-,16-/m1/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The inhibitory activity of the compound against purified recombinant human HMG-CoA reductase was evaluated


Bioorg Med Chem Lett 1: 151-154 (1991)


Article DOI: 10.1016/S0960-894X(01)80788-5
BindingDB Entry DOI: 10.7270/Q21836DP
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50279859
PNG
((S)-4-{[2-(2-Benzyloxy-4,6-dichloro-phenyl)-ethyl]...)
Show SMILES OC(=O)CC(=O)CP(O)(O)CCc1c(Cl)cc(Cl)cc1OCc1ccccc1
Show InChI InChI=1S/C19H21Cl2O6P/c20-14-8-17(21)16(6-7-28(25,26)12-15(22)10-19(23)24)18(9-14)27-11-13-4-2-1-3-5-13/h1-5,8-9,25-26,28H,6-7,10-12H2,(H,23,24)
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16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The inhibitory activity of the compound against purified recombinant human HMG-CoA reductase was evaluated


Bioorg Med Chem Lett 1: 151-154 (1991)


Article DOI: 10.1016/S0960-894X(01)80788-5
BindingDB Entry DOI: 10.7270/Q21836DP
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50160720
PNG
(3-hydroxy-3-methylglutaric acid | 3-hydroxy-3-meth...)
Show SMILES CC(O)(CC(O)=O)CC(O)=O
Show InChI InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
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23.5n/an/an/an/an/an/an/an/a



Universidad Nacional Autónoma de México

Curated by ChEMBL


Assay Description
Inhibitory constant against HMG-CoA reductase


Bioorg Med Chem Lett 15: 989-94 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.046
BindingDB Entry DOI: 10.7270/Q2BC3Z1P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50321104
PNG
(CHEMBL1163804 | DFGYVAE)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C37H49N7O13/c1-19(2)31(36(55)40-20(3)32(51)42-25(37(56)57)13-14-29(47)48)44-35(54)27(16-22-9-11-23(45)12-10-22)41-28(46)18-39-34(53)26(15-21-7-5-4-6-8-21)43-33(52)24(38)17-30(49)50/h4-12,19-20,24-27,31,45H,13-18,38H2,1-3H3,(H,39,53)(H,40,55)(H,41,46)(H,42,51)(H,43,52)(H,44,54)(H,47,48)(H,49,50)(H,56,57)/t20-,24-,25-,26-,27-,31-/m0/s1
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51n/an/an/an/an/an/an/an/a



Institute of the Chemistry of Plant Substances

Curated by ChEMBL


Assay Description
Competitive inhibition of HMG-CoA reductase by Dixon plot analysis


Bioorg Med Chem 18: 4300-9 (2010)


Article DOI: 10.1016/j.bmc.2010.04.090
BindingDB Entry DOI: 10.7270/Q2VM4CFG
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50321100
PNG
(CHEMBL1164546 | GF(4-fluro)PTGG)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CN)C(=O)NCC(=O)NCC(O)=O
Show InChI InChI=1S/C24H33FN6O8/c1-13(32)21(23(38)28-11-19(34)27-12-20(35)36)30-22(37)17-3-2-8-31(17)24(39)16(29-18(33)10-26)9-14-4-6-15(25)7-5-14/h4-7,13,16-17,21,32H,2-3,8-12,26H2,1H3,(H,27,34)(H,28,38)(H,29,33)(H,30,37)(H,35,36)/t13-,16+,17+,21+/m1/s1
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260n/an/an/an/an/an/an/an/a



Institute of the Chemistry of Plant Substances

Curated by ChEMBL


Assay Description
Competitive inhibition of HMG-CoA reductase by Dixon plot analysis


Bioorg Med Chem 18: 4300-9 (2010)


Article DOI: 10.1016/j.bmc.2010.04.090
BindingDB Entry DOI: 10.7270/Q2VM4CFG
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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6.80E+4n/an/an/an/an/an/an/an/a



Universidad Nacional Autónoma de México

Curated by ChEMBL


Assay Description
Inhibitory constant against HMG-CoA reductase with alpha asarone


Bioorg Med Chem Lett 15: 989-94 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.046
BindingDB Entry DOI: 10.7270/Q2BC3Z1P
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM18372
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethan...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O
Show InChI InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
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7.10E+4n/an/an/an/an/an/an/an/a



Universidad Nacional Autónoma de México

Curated by ChEMBL


Assay Description
Inhibitory constant against HMG-CoA reductase with alpha asarone


Bioorg Med Chem Lett 15: 989-94 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.046
BindingDB Entry DOI: 10.7270/Q2BC3Z1P
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013216
PNG
((racemic)Sodium salt of7-[4-(4-Fluoro-phenyl)-1,2-...)
Show SMILES CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(cn1C(C)C)-c1ccc(F)cc1
Show InChI InChI=1S/C23H32FNO4/c1-14(2)23-20(10-9-18(26)11-19(27)12-22(28)29)21(13-25(23)15(3)4)16-5-7-17(24)8-6-16/h5-8,13-15,18-19,26-27H,9-12H2,1-4H3,(H,28,29)/p-1/t18-,19-/m1/s1
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n/an/a 0.00200n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Homo sapiens (Human))
BDBM50007261
PNG
(CHEMBL102091 | Sodium; 7-[4-(4-fluoro-phenyl)-2-is...)
Show SMILES CC(C)c1c(CCC(O)C[C@@H](O)CC([O-])=O)c(cn1-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H30FNO4/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20/h3-11,16-17,21-22,29-30H,12-15H2,1-2H3,(H,31,32)/p-1/t21?,22-/m1/s1
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n/an/a<0.0100n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
In vitro inhibition of HMG-CoA reductase of rat liver


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013210
PNG
(CHEMBL162642 | Sodium salt of 7-[4-(4-Fluoro-pheny...)
Show SMILES CC(C)c1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(cn1-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H28FNO4/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20/h3-13,16-17,21-22,29-30H,14-15H2,1-2H3,(H,31,32)/p-1/b13-12+/t21-,22-/m1/s1
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n/an/a 0.0140n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013217
PNG
(CHEMBL159951 | Sodium salt of7-[1-Cyclohexyl-4-(4-...)
Show SMILES CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(cn1C1CCCCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H36FNO4/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20/h8-11,16-17,20-22,29-30H,3-7,12-15H2,1-2H3,(H,31,32)/p-1/t21-,22-/m1/s1
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n/an/a 0.0180n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(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
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 0.0500n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013212
PNG
(CHEMBL160102 | Sodium salt of7-[4-(4-Fluoro-phenyl...)
Show SMILES CC(C)c1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(cn1C(C)C)-c1ccc(F)cc1
Show InChI InChI=1S/C23H30FNO4/c1-14(2)23-20(10-9-18(26)11-19(27)12-22(28)29)21(13-25(23)15(3)4)16-5-7-17(24)8-6-16/h5-10,13-15,18-19,26-27H,11-12H2,1-4H3,(H,28,29)/p-1/b10-9+/t18-,19-/m1/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013219
PNG
(CHEMBL2375155 | Sodium salt of7-[1-Cyclohexyl-4-(4...)
Show SMILES [Na+].CC(C)c1c(\C=C\[C@H](O)C[C@@H](O)CC([O-])=O)c(cn1C1CCCCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H34FNO4.Na/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20;/h8-13,16-17,20-22,29-30H,3-7,14-15H2,1-2H3,(H,31,32);/q;+1/p-1/b13-12+;/t21-,22+;/m0./s1
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n/an/a 0.106n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50215692
PNG
(CHEMBL400874 | sodium (3R,5R)-7-(5-((4-cyanobenzyl...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)NCc1ccc(cc1)C#N)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C35H36FN3O5/c1-22(2)39-30(17-16-28(40)18-29(41)19-31(42)43)32(26-12-14-27(36)15-13-26)33(25-6-4-3-5-7-25)34(39)35(44)38-21-24-10-8-23(20-37)9-11-24/h3-15,22,28-29,40-41H,16-19,21H2,1-2H3,(H,38,44)(H,42,43)/p-1/t28-,29-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase


Bioorg Med Chem Lett 17: 4538-44 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.096
BindingDB Entry DOI: 10.7270/Q2SJ1K9Q
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013221
PNG
(CHEMBL163277 | Sodium salt of7-[4-(4-Fluoro-phenyl...)
Show SMILES CC(C)n1cc(c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c1C)-c1ccc(F)cc1
Show InChI InChI=1S/C21H28FNO4/c1-13(2)23-12-20(15-4-6-16(22)7-5-15)19(14(23)3)9-8-17(24)10-18(25)11-21(26)27/h4-7,12-13,17-18,24-25H,8-11H2,1-3H3,(H,26,27)/p-1/t17-,18-/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50215689
PNG
(CHEMBL250317 | sodium (3R,5R)-7-(5-((4-carbamoylph...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1ccc(cc1)C(N)=O)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C34H36FN3O6/c1-20(2)38-28(17-16-26(39)18-27(40)19-29(41)42)30(22-8-12-24(35)13-9-22)31(21-6-4-3-5-7-21)32(38)34(44)37-25-14-10-23(11-15-25)33(36)43/h3-15,20,26-27,39-40H,16-19H2,1-2H3,(H2,36,43)(H,37,44)(H,41,42)/p-1/t26-,27-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase


Bioorg Med Chem Lett 17: 4538-44 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.096
BindingDB Entry DOI: 10.7270/Q2SJ1K9Q
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50215676
PNG
(CHEMBL228955 | sodium (3R,5R)-7-(3-(4-fluorophenyl...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c2CCCN(c3ccccc3)C(=O)c12)-c1ccc(F)cc1
Show InChI InChI=1S/C30H35FN2O5/c1-19(2)33-26(15-14-23(34)17-24(35)18-27(36)37)28(20-10-12-21(31)13-11-20)25-9-6-16-32(30(38)29(25)33)22-7-4-3-5-8-22/h3-5,7-8,10-13,19,23-24,34-35H,6,9,14-18H2,1-2H3,(H,36,37)/p-1/t23-,24-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMGCoA reductase


Bioorg Med Chem Lett 17: 4531-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.097
BindingDB Entry DOI: 10.7270/Q2X929Z4
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50042653
PNG
(7-[3-Bromo-4,5-bis-(4-fluoro-phenyl)-2-isopropyl-p...)
Show SMILES COC(=O)C[C@H](O)C[C@H](O)\C=C\n1c(C(C)C)c(Br)c(c1-c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H28BrF2NO4/c1-16(2)26-25(28)24(17-4-8-19(29)9-5-17)27(18-6-10-20(30)11-7-18)31(26)13-12-21(32)14-22(33)15-23(34)35-3/h4-13,16,21-22,32-33H,14-15H2,1-3H3/b13-12+/t21-,22-/m1/s1
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rat liver microsomal HMG-CoA reductase


J Med Chem 36: 3658-62 (1994)


Article DOI: 10.1021/jm00075a021
BindingDB Entry DOI: 10.7270/Q2SJ1JP7
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50215693
PNG
(CHEMBL437774 | sodium (3R,5R)-7-(5-((4-carboxyphen...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1ccc(cc1)C(O)=O)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C34H35FN2O7/c1-20(2)37-28(17-16-26(38)18-27(39)19-29(40)41)30(22-8-12-24(35)13-9-22)31(21-6-4-3-5-7-21)32(37)33(42)36-25-14-10-23(11-15-25)34(43)44/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)(H,43,44)/p-1/t26-,27-/m1/s1
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Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase


Bioorg Med Chem Lett 17: 4538-44 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.096
BindingDB Entry DOI: 10.7270/Q2SJ1K9Q
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50215688
PNG
(CHEMBL399773 | sodium (3R,5R)-7-(5-((3-(dimethylca...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1cccc(c1)C(=O)N(C)C)-c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C36H39F2N3O6/c1-21(2)41-30(17-16-28(42)19-29(43)20-31(44)45)32(22-8-12-25(37)13-9-22)33(23-10-14-26(38)15-11-23)34(41)35(46)39-27-7-5-6-24(18-27)36(47)40(3)4/h5-15,18,21,28-29,42-43H,16-17,19-20H2,1-4H3,(H,39,46)(H,44,45)/p-1/t28-,29-/m1/s1
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Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase


Bioorg Med Chem Lett 17: 4538-44 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.096
BindingDB Entry DOI: 10.7270/Q2SJ1K9Q
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50215700
PNG
(CHEMBL400973 | sodium (3R,5R)-7-(3-(4-fluorophenyl...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1ccc(O)cc1)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H35FN2O6/c1-20(2)36-28(17-16-26(38)18-27(39)19-29(40)41)30(22-8-10-23(34)11-9-22)31(21-6-4-3-5-7-21)32(36)33(42)35-24-12-14-25(37)15-13-24/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/p-1/t26-,27-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase


Bioorg Med Chem Lett 17: 4538-44 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.096
BindingDB Entry DOI: 10.7270/Q2SJ1K9Q
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50042654
PNG
(7-[3-(3-Bromo-phenyl)-2-(4-fluoro-phenyl)-5-isopro...)
Show SMILES COC(=O)C[C@H](O)C[C@H](O)\C=C\n1c(cc(c1-c1ccc(F)cc1)-c1cccc(Br)c1)C(C)C
Show InChI InChI=1S/C27H29BrFNO4/c1-17(2)25-16-24(19-5-4-6-20(28)13-19)27(18-7-9-21(29)10-8-18)30(25)12-11-22(31)14-23(32)15-26(33)34-3/h4-13,16-17,22-23,31-32H,14-15H2,1-3H3/b12-11+/t22-,23-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibition of rat liver microsomal HMG-CoA reductase


J Med Chem 36: 3658-62 (1994)


Article DOI: 10.1021/jm00075a021
BindingDB Entry DOI: 10.7270/Q2SJ1JP7
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22158
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methy...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)c1nnnn1C
Show InChI InChI=1S/C23H28FN7O4/c1-13(2)20-18(10-9-16(32)11-17(33)12-19(34)35)21(14-5-7-15(24)8-6-14)26-22(25-20)30(3)23-27-28-29-31(23)4/h5-10,13,16-17,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t16-,17-/m1/s1
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n/an/a 0.5n/a 1.40n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50007272
PNG
(CHEMBL102168 | Sodium; 6-[4'-fluoro-5-(4-fluoro-ph...)
Show SMILES CC(C)c1cc(Sc2ccc(F)cc2)cc(-c2ccc(F)cc2)c1OCC(O)C[C@@H](O)CC([O-])=O
Show InChI InChI=1S/C27H28F2O5S/c1-16(2)24-13-23(35-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)34-15-21(31)11-20(30)12-26(32)33/h3-10,13-14,16,20-21,30-31H,11-12,15H2,1-2H3,(H,32,33)/p-1/t20-,21?/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of the incorporation of sodium [14C]acetate into cholesterol in HEP G2 cells.


J Med Chem 34: 2962-83 (1991)


Article DOI: 10.1021/jm00114a004
BindingDB Entry DOI: 10.7270/Q2C829WX
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50406608
PNG
(CHEMBL420439)
Show SMILES CCc1c(nc(C(C)C)c(CCP(O)([O-])=CC(=O)CC([O-])=O)c1-c1ccc(F)cc1)-c1ccccc1
Show InChI InChI=1S/C28H31FNO5P/c1-4-23-26(19-10-12-21(29)13-11-19)24(14-15-36(34,35)17-22(31)16-25(32)33)27(18(2)3)30-28(23)20-8-6-5-7-9-20/h5-13,17-18H,4,14-16H2,1-3H3,(H3,31,32,33,34,35)/p-2
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n/an/a 0.550n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro for inhibition of rat HMG-CoA reductase.


J Med Chem 34: 2804-15 (1991)


Article DOI: 10.1021/jm00113a019
BindingDB Entry DOI: 10.7270/Q2H1336P
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013220
PNG
(CHEMBL161829 | Sodium salt of7-[4-(4-Fluoro-phenyl...)
Show SMILES Cc1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(C)n1-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H28FNO4/c1-16-23(13-12-21(28)14-22(29)15-24(30)31)25(18-8-10-19(26)11-9-18)17(2)27(16)20-6-4-3-5-7-20/h3-11,21-22,28-29H,12-15H2,1-2H3,(H,30,31)/p-1/t21-,22-/m1/s1
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n/an/a 0.570n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50215704
PNG
(CHEMBL398551 | sodium (3R,5R)-7-(5-(((1,5-dimethyl...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)NCc1cc(C)n(C)n1)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H39FN4O5/c1-20(2)38-28(15-14-26(39)17-27(40)18-29(41)42)30(23-10-12-24(34)13-11-23)31(22-8-6-5-7-9-22)32(38)33(43)35-19-25-16-21(3)37(4)36-25/h5-13,16,20,26-27,39-40H,14-15,17-19H2,1-4H3,(H,35,43)(H,41,42)/p-1/t26-,27-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase


Bioorg Med Chem Lett 17: 4538-44 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.096
BindingDB Entry DOI: 10.7270/Q2SJ1K9Q
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50215699
PNG
(CHEMBL400747 | sodium (3R,5R)-7-(3,4-bis(4-fluorop...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1cccc(O)c1)-c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H34F2N2O6/c1-19(2)37-28(15-14-26(39)17-27(40)18-29(41)42)30(20-6-10-22(34)11-7-20)31(21-8-12-23(35)13-9-21)32(37)33(43)36-24-4-3-5-25(38)16-24/h3-13,16,19,26-27,38-40H,14-15,17-18H2,1-2H3,(H,36,43)(H,41,42)/p-1/t26-,27-/m1/s1
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Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase


Bioorg Med Chem Lett 17: 4538-44 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.096
BindingDB Entry DOI: 10.7270/Q2SJ1K9Q
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50215707
PNG
(CHEMBL250749 | sodium (3R,5R)-7-(5-((4-(methoxymet...)
Show SMILES COCc1ccc(CNC(=O)c2c(c(c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)n2C(C)C)-c2ccc(F)cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C36H41FN2O6/c1-23(2)39-31(18-17-29(40)19-30(41)20-32(42)43)33(27-13-15-28(37)16-14-27)34(26-7-5-4-6-8-26)35(39)36(44)38-21-24-9-11-25(12-10-24)22-45-3/h4-16,23,29-30,40-41H,17-22H2,1-3H3,(H,38,44)(H,42,43)/p-1/t29-,30-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase


Bioorg Med Chem Lett 17: 4538-44 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.096
BindingDB Entry DOI: 10.7270/Q2SJ1K9Q
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50215690
PNG
(CHEMBL399313 | sodium (3R,5R)-7-(5-(benzylcarbamoy...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)NCc1ccccc1)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C34H37FN2O5/c1-22(2)37-29(18-17-27(38)19-28(39)20-30(40)41)31(25-13-15-26(35)16-14-25)32(24-11-7-4-8-12-24)33(37)34(42)36-21-23-9-5-3-6-10-23/h3-16,22,27-28,38-39H,17-21H2,1-2H3,(H,36,42)(H,40,41)/p-1/t27-,28-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase


Bioorg Med Chem Lett 17: 4538-44 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.096
BindingDB Entry DOI: 10.7270/Q2SJ1K9Q
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50215684
PNG
(CHEMBL398240 | sodium (3R,5R)-7-(3-(4-fluorophenyl...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)NCc1ccccn1)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H36FN3O5/c1-21(2)37-28(16-15-26(38)18-27(39)19-29(40)41)30(23-11-13-24(34)14-12-23)31(22-8-4-3-5-9-22)32(37)33(42)36-20-25-10-6-7-17-35-25/h3-14,17,21,26-27,38-39H,15-16,18-20H2,1-2H3,(H,36,42)(H,40,41)/p-1/t26-,27-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase


Bioorg Med Chem Lett 17: 4538-44 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.096
BindingDB Entry DOI: 10.7270/Q2SJ1K9Q
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50215708
PNG
(CHEMBL249724 | sodium (3R,5R)-7-(5-((4-methoxybenz...)
Show SMILES COc1ccc(CNC(=O)c2c(c(c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)n2C(C)C)-c2ccc(F)cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C35H39FN2O6/c1-22(2)38-30(18-15-27(39)19-28(40)20-31(41)42)32(25-11-13-26(36)14-12-25)33(24-7-5-4-6-8-24)34(38)35(43)37-21-23-9-16-29(44-3)17-10-23/h4-14,16-17,22,27-28,39-40H,15,18-21H2,1-3H3,(H,37,43)(H,41,42)/p-1/t27-,28-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase


Bioorg Med Chem Lett 17: 4538-44 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.096
BindingDB Entry DOI: 10.7270/Q2SJ1K9Q
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50013215
PNG
(CHEMBL2375156 | Sodium salt of7-[4-(4-Fluoro-pheny...)
Show SMILES [Na+].Cc1c(\C=C\[C@H](O)C[C@@H](O)CC([O-])=O)c(cn1-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C24H24FNO4.Na/c1-16-22(12-11-20(27)13-21(28)14-24(29)30)23(17-7-9-18(25)10-8-17)15-26(16)19-5-3-2-4-6-19;/h2-12,15,20-21,27-28H,13-14H2,1H3,(H,29,30);/q;+1/p-1/b12-11+;/t20-,21+;/m0./s1
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n/an/a 0.830n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line)


J Med Chem 33: 61-70 (1990)


Article DOI: 10.1021/jm00163a011
BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM18382
PNG
(Alkyl substituted pyrrole compound, 29f | disodium...)
Show SMILES CCn1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(C)c1C(=O)NCc1ccc(cc1)C([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C29H33FN2O7/c1-3-32-24(13-12-22(33)14-23(34)15-25(35)36)26(19-8-10-21(30)11-9-19)17(2)27(32)28(37)31-16-18-4-6-20(7-5-18)29(38)39/h4-11,22-23,33-34H,3,12-16H2,1-2H3,(H,31,37)(H,35,36)(H,38,39)/p-2/t22-,23-/m1/s1
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n/an/a 0.850n/an/an/an/a7.237



Pfizer



Assay Description
Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme source...


Bioorg Med Chem 15: 5576-89 (2007)


Article DOI: 10.1016/j.bmc.2007.05.031
BindingDB Entry DOI: 10.7270/Q23J3B7G
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50024625
PNG
(2,2-Diethyl-pentanoic acid 8-[2-(4-hydroxy-6-oxo-t...)
Show SMILES CCCC(CC)(CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C28H44O5/c1-6-13-28(7-2,8-3)27(31)33-24-15-18(4)14-20-10-9-19(5)23(26(20)24)12-11-22-16-21(29)17-25(30)32-22/h9-10,14,18-19,21-24,26,29H,6-8,11-13,15-17H2,1-5H3/t18-,19-,21+,22?,23-,24-,26?/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of solubilized, purified rat liver HMG-CoA reductase.


J Med Chem 29: 849-52 (1986)


Article DOI: 10.1021/jm00155a040
BindingDB Entry DOI: 10.7270/Q2BZ652M
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22157
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-1...)
Show SMILES CC(C)c1nc(Nc2nnnn2C)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C22H26FN7O4/c1-12(2)19-17(9-8-15(31)10-16(32)11-18(33)34)20(13-4-6-14(23)7-5-13)25-21(24-19)26-22-27-28-29-30(22)3/h4-9,12,15-16,31-32H,10-11H2,1-3H3,(H,33,34)(H,24,25,26,27,29)/b9-8+/t15-,16-/m1/s1
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n/an/a 0.900n/a 1.5n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM22160
PNG
(pyrazole compound, 14a | sodium 5-({5-[(1E,3S,5R)-...)
Show SMILES CC(C)c1nc(Nc2cc(nn2C)C(O)=O)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C25H28FN5O6/c1-13(2)22-18(9-8-16(32)10-17(33)11-21(34)35)23(14-4-6-15(26)7-5-14)29-25(28-22)27-20-12-19(24(36)37)30-31(20)3/h4-9,12-13,16-17,32-33H,10-11H2,1-3H3,(H,34,35)(H,36,37)(H,27,28,29)/b9-8+/t16-,17-/m1/s1
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n/an/a 0.900n/a 13.7n/an/a7.037



Bristol-Myers Squibb Company



Assay Description
Enzyme Assay for HMG-CoA reductase was based on the conversion of isotopically labeled HMG-CoA to mevalonic acid using rat liver microsomes as enzyme...


J Med Chem 51: 2722-33 (2008)


Article DOI: 10.1021/jm800001n
BindingDB Entry DOI: 10.7270/Q2FT8JB2
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM155385
PNG
(US9006282, Example 3, Compound 4)
Show SMILES CCCOC1C[C@H](O)C[C@@H](CCn2c(C(C)C)c(C(=O)Nc3ccccc3)c(c2-c2ccc(F)cc2)-c2ccccc2)O1
Show InChI InChI=1S/C36H41FN2O4/c1-4-21-42-31-23-29(40)22-30(43-31)19-20-39-34(24(2)3)33(36(41)38-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(39)26-15-17-27(37)18-16-26/h5-18,24,29-31,40H,4,19-23H2,1-3H3,(H,38,41)/t29-,30-,31?/m1/s1
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Redx Pharma Limited

US Patent


Assay Description
All assays were carried out in a reaction buffer containing 100 nM KxPO4 at pH 7.2, 1 mM EDTA, 500 mM KCl and 1 mg/ml BSA. The concentrations of NADP...


US Patent US9006282 (2015)


BindingDB Entry DOI: 10.7270/Q28K77T8
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM18425
PNG
((3R,5R)-7-[1-(4-fluorophenyl)-3-{[(4-methylphenyl)...)
Show SMILES CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)n(nc1C(=O)NCc1ccc(C)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C28H34FN3O5/c1-17(2)26-24(13-12-22(33)14-23(34)15-25(35)36)32(21-10-8-20(29)9-11-21)31-27(26)28(37)30-16-19-6-4-18(3)5-7-19/h4-11,17,22-23,33-34H,12-16H2,1-3H3,(H,30,37)(H,35,36)/t22-,23-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using using [14C]HMG-CoA as substrate preincubated for 0.5 hrs before substrat...


Bioorg Med Chem Lett 21: 2725-31 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.103
BindingDB Entry DOI: 10.7270/Q2H995J1
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50231035
PNG
(CHEMBL401950 | sodium; (3R,5R)-7-[3-(3-carbamoylme...)
Show SMILES CC(C)c1c(c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1)S(=O)(=O)Nc1cccc(CC(N)=O)c1
Show InChI InChI=1S/C34H37F2N3O7S/c1-20(2)32-34(47(45,46)38-26-5-3-4-21(16-26)17-29(37)42)31(22-6-10-24(35)11-7-22)33(23-8-12-25(36)13-9-23)39(32)15-14-27(40)18-28(41)19-30(43)44/h3-13,16,20,27-28,38,40-41H,14-15,17-19H2,1-2H3,(H2,37,42)(H,43,44)/p-1/t27-,28-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal HMGCoA reductase


Bioorg Med Chem Lett 18: 1151-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.124
BindingDB Entry DOI: 10.7270/Q2TQ6191
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM155374
PNG
(US9006282, Example 2, Compound 2 | US9102656, Exam...)
Show SMILES COC1C[C@@H](C[C@H](O1)\C=C\c1c(nc(nc1-c1ccc(F)cc1)N(C)S(C)(=O)=O)C(C)C)OC(=O)c1cccnc1
Show InChI InChI=1S/C29H33FN4O6S/c1-18(2)26-24(27(19-8-10-21(30)11-9-19)33-29(32-26)34(3)41(5,36)37)13-12-22-15-23(16-25(38-4)39-22)40-28(35)20-7-6-14-31-17-20/h6-14,17-18,22-23,25H,15-16H2,1-5H3/b13-12+/t22-,23-,25?/m1/s1
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RedX Pharma Limited

US Patent


Assay Description
The following procedure was followed using a HMG-CoA Reductase assay kit obtained from Sigma-Aldrich (catalogue number CS1090). The assay is based on...


US Patent US9102656 (2015)


BindingDB Entry DOI: 10.7270/Q2G15ZMV
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014828
PNG
((E)-6-{2-[2,4-Bis-(4-fluoro-phenyl)-6-isopropyl-py...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccc(F)cc1
Show InChI InChI=1S/C26H24F2N2O3/c1-15(2)24-22(12-11-21-13-20(31)14-23(32)33-21)25(16-3-7-18(27)8-4-16)30-26(29-24)17-5-9-19(28)10-6-17/h3-12,15,20-21,31H,13-14H2,1-2H3/b12-11+/t20-,21-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver HMG-CoA reductase


J Med Chem 33: 52-60 (1990)


Article DOI: 10.1021/jm00163a010
BindingDB Entry DOI: 10.7270/Q22N5177
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014840
PNG
((E)-6-{2-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-pyri...)
Show SMILES CC(C)c1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)C(C)(C)C
Show InChI InChI=1S/C25H30FNO3/c1-15(2)24-20(11-10-19-12-18(28)13-23(29)30-19)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16/h6-11,14-15,18-19,28H,12-13H2,1-5H3/b11-10+/t18-,19-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver HMG-CoA reductase


J Med Chem 33: 52-60 (1990)


Article DOI: 10.1021/jm00163a010
BindingDB Entry DOI: 10.7270/Q22N5177
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM155384
PNG
(US9006282, Example 3, Compound 3)
Show SMILES COC1C[C@@H](C[C@@H](CCn2c(C(C)C)c(C(=O)Nc3ccccc3)c(c2-c2ccc(F)cc2)-c2ccccc2)O1)OC(=O)c1cccnc1
Show InChI InChI=1S/C40H40FN3O5/c1-26(2)37-36(39(45)43-31-14-8-5-9-15-31)35(27-11-6-4-7-12-27)38(28-16-18-30(41)19-17-28)44(37)22-20-32-23-33(24-34(47-3)48-32)49-40(46)29-13-10-21-42-25-29/h4-19,21,25-26,32-34H,20,22-24H2,1-3H3,(H,43,45)/t32-,33-,34?/m1/s1
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Redx Pharma Limited

US Patent


Assay Description
All assays were carried out in a reaction buffer containing 100 nM KxPO4 at pH 7.2, 1 mM EDTA, 500 mM KCl and 1 mg/ml BSA. The concentrations of NADP...


US Patent US9006282 (2015)


BindingDB Entry DOI: 10.7270/Q28K77T8
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50020287
PNG
(7-[2,6-Dimethyl-8-(2-methyl-butyryloxy)-1,2,4a,5,6...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CCC(=O)C[C@@H](O)CC(O)=O)C12
Show InChI InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,14-17,19-21,23,26H,5,8-13H2,1-4H3,(H,27,28)/t14-,15-,16-,17-,19+,20-,21-,23?/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Ability of compound to inhibit the activity of 3-hydroxy-3-methylglutarylcoenzyme A(HMGR) reductase in rat liver microsomes


J Med Chem 32: 197-202 (1989)


Article DOI: 10.1021/jm00121a036
BindingDB Entry DOI: 10.7270/Q24T6HB3
More data for this
Ligand-Target Pair
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