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Compile Data Set for Download or QSAR

Found 292 hits of ic50 data for polymerid = 7572   
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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(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)


BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A 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)


BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(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)


BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(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)


BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(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)


BindingDB Entry DOI: 10.7270/Q22V2F4S
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 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)


BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(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)


BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(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


(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)


BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(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


(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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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


(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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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


(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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(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)


BindingDB Entry DOI: 10.7270/Q2C829WX
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(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)


BindingDB Entry DOI: 10.7270/Q22V2F4S
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(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


(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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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


(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


(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


(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


(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


(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 |r,c:14,t: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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n/an/a 0.900n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase (unknown origin) using [14C]-HMG-CoA as substrate after 5 mins in presence of NADPH

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50014820
PNG
((E)-6-{2-[2-Cyclohexyl-4-(4-fluoro-phenyl)-6-isopr...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)C1CCCCC1
Show InChI InChI=1S/C26H31FN2O3/c1-16(2)24-22(13-12-21-14-20(30)15-23(31)32-21)25(17-8-10-19(27)11-9-17)29-26(28-24)18-6-4-3-5-7-18/h8-13,16,18,20-21,30H,3-7,14-15H2,1-2H3/b13-12+/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
Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]-acetate into choles...

J Med Chem 33: 52-60 (1990)


BindingDB Entry DOI: 10.7270/Q22N5177
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM155380
PNG
(US9006282, Example 2, Compound 8 | US9102656, Exam...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(Oc2c(F)cc(F)cc2F)O1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C28H29F4N3O5S/c1-15(2)25-21(26(16-5-7-17(29)8-6-16)34-28(33-25)35(3)41(4,37)38)10-9-20-13-19(36)14-24(39-20)40-27-22(31)11-18(30)12-23(27)32/h5-12,15,19-20,24,36H,13-14H2,1-4H3/b10-9+/t19-,20-,24?/m1/s1
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n/an/a 1n/an/an/an/an/an/a



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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM155376
PNG
(US9006282, Example 2, Compound 4 | US9102656, Exam...)
Show SMILES CC(C)OC1C[C@@H](C[C@H](O1)\C=C\c1c(nc(nc1-c1ccc(F)cc1)N(C)S(C)(=O)=O)C(C)C)OCc1ccccc1 |r|
Show InChI InChI=1S/C32H40FN3O5S/c1-21(2)30-28(31(24-12-14-25(33)15-13-24)35-32(34-30)36(5)42(6,37)38)17-16-26-18-27(19-29(41-26)40-22(3)4)39-20-23-10-8-7-9-11-23/h7-17,21-22,26-27,29H,18-20H2,1-6H3/b17-16+/t26-,27-,29?/m1/s1
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n/an/a 1n/an/an/an/an/an/a



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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		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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Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]-acetate into choles...

J Med Chem 33: 52-60 (1990)


BindingDB Entry DOI: 10.7270/Q22N5177
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(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 |r|
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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n/an/a<1n/an/an/an/an/an/a



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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50215694
PNG
(CHEMBL249906 | sodium (3R,5R)-7-(5-((3-carbamoylbe...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)NCc1cccc(c1)C(N)=O)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C35H38FN3O6/c1-21(2)39-29(16-15-27(40)18-28(41)19-30(42)43)31(24-11-13-26(36)14-12-24)32(23-8-4-3-5-9-23)33(39)35(45)38-20-22-7-6-10-25(17-22)34(37)44/h3-14,17,21,27-28,40-41H,15-16,18-20H2,1-2H3,(H2,37,44)(H,38,45)(H,42,43)/p-1/t27-,28-/m1/s1
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n/an/a 1.20n/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


(Homo sapiens (Human))		BDBM50215698
PNG
(CHEMBL251499 | sodium (3R,5R)-7-(5-((4-(dimethylca...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)NCc1ccc(cc1)C(=O)N(C)C)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C37H42FN3O6/c1-23(2)41-31(19-18-29(42)20-30(43)21-32(44)45)33(26-14-16-28(38)17-15-26)34(25-8-6-5-7-9-25)35(41)36(46)39-22-24-10-12-27(13-11-24)37(47)40(3)4/h5-17,23,29-30,42-43H,18-22H2,1-4H3,(H,39,46)(H,44,45)/p-1/t29-,30-/m1/s1
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n/an/a 1.20n/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


(Homo sapiens (Human))		BDBM50215683
PNG
(CHEMBL403127 | sodium (3R,5R)-7-(5-((4-(dimethylca...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1ccc(cc1)C(=O)N(C)C)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C36H40FN3O6/c1-22(2)40-30(19-18-28(41)20-29(42)21-31(43)44)32(24-10-14-26(37)15-11-24)33(23-8-6-5-7-9-23)34(40)35(45)38-27-16-12-25(13-17-27)36(46)39(3)4/h5-17,22,28-29,41-42H,18-21H2,1-4H3,(H,38,45)(H,43,44)/p-1/t28-,29-/m1/s1
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n/an/a 1.40n/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


(Homo sapiens (Human))		BDBM50215691
PNG
(CHEMBL398239 | 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)NCc1nc(C)cs1)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H36FN3O5S/c1-19(2)36-26(14-13-24(37)15-25(38)16-28(39)40)29(22-9-11-23(33)12-10-22)30(21-7-5-4-6-8-21)31(36)32(41)34-17-27-35-20(3)18-42-27/h4-12,18-19,24-25,37-38H,13-17H2,1-3H3,(H,34,41)(H,39,40)/p-1/t24-,25-/m1/s1
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n/an/a 1.5n/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


(Homo sapiens (Human))		BDBM18374
PNG
(CHEMBL394937 | Pyrrole-based compound, 30 | sodium...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1ccccc1)-c1ccccc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C33H35FN2O5/c1-21(2)36-28(18-17-26(37)19-27(38)20-29(39)40)30(23-13-15-24(34)16-14-23)31(22-9-5-3-6-10-22)32(36)33(41)35-25-11-7-4-8-12-25/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1
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n/an/a 1.80n/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


(Homo sapiens (Human))		BDBM50215706
PNG
(CHEMBL399315 | sodium (3R,5R)-7-(5-((3-methoxybenz...)
Show SMILES COc1cccc(CNC(=O)c2c(c(c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)n2C(C)C)-c2ccc(F)cc2)-c2ccccc2)c1
Show InChI InChI=1S/C35H39FN2O6/c1-22(2)38-30(17-16-27(39)19-28(40)20-31(41)42)32(25-12-14-26(36)15-13-25)33(24-9-5-4-6-10-24)34(38)35(43)37-21-23-8-7-11-29(18-23)44-3/h4-15,18,22,27-28,39-40H,16-17,19-21H2,1-3H3,(H,37,43)(H,41,42)/p-1/t27-,28-/m1/s1
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n/an/a 1.80n/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


(Homo sapiens (Human))		BDBM50007303
PNG
(6-(4'-Fluoro-3,5-diisopropyl-biphenyl-2-yloxymethy...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC2C[C@@H](O)CC(=O)O2)c(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C24H29FO4/c1-14(2)17-9-21(15(3)4)24(22(10-17)16-5-7-18(25)8-6-16)28-13-20-11-19(26)12-23(27)29-20/h5-10,14-15,19-20,26H,11-13H2,1-4H3/t19-,20?/m1/s1
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n/an/a 1.80n/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)


BindingDB Entry DOI: 10.7270/Q2C829WX
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50215666
PNG
((3R,5R)-7-(3,4-bis(4-fluorophenyl)-1-isopropyl-5-(...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c(c1C(=O)Nc1ccccc1)-c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H34F2N2O5/c1-20(2)37-28(17-16-26(38)18-27(39)19-29(40)41)30(21-8-12-23(34)13-9-21)31(22-10-14-24(35)15-11-22)32(37)33(42)36-25-6-4-3-5-7-25/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)/t26-,27-/m1/s1
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n/an/a 1.80n/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		3D
3D Structure (crystal)
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50215672
PNG
(CHEMBL228528 | sodium (3R,5R)-7-(5-(3-fluorophenyl...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2c1c(=O)n(-c1cccc(F)c1)c1ccccc21
Show InChI InChI=1S/C33H32F2N2O5/c1-19(2)36-28(15-14-24(38)17-25(39)18-29(40)41)30(20-10-12-21(34)13-11-20)31-26-8-3-4-9-27(26)37(33(42)32(31)36)23-7-5-6-22(35)16-23/h3-13,16,19,24-25,38-39H,14-15,17-18H2,1-2H3,(H,40,41)/p-1/t24-,25-/m1/s1
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n/an/a 1.90n/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
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 2n/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


(Homo sapiens (Human))		BDBM50014826
PNG
((E)-6-{2-[4,6-Bis-(4-fluoro-phenyl)-2-isopropyl-py...)
Show SMILES CC(C)c1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H25F2NO3/c1-16(2)27-23(12-11-22-13-21(31)14-26(32)33-22)24(17-3-7-19(28)8-4-17)15-25(30-27)18-5-9-20(29)10-6-18/h3-12,15-16,21-22,31H,13-14H2,1-2H3/b12-11+/t21-,22-/m1/s1
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Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of cellular HMG-CoA reductase in cultures of human HEP G2 cells, determined by decreased incorporation of sodium [14C]-acetate into choles...

J Med Chem 33: 52-60 (1990)


BindingDB Entry DOI: 10.7270/Q22N5177
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM155382
PNG
(US9006282, Example 2, Compound 10 | US9102656, Exa...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(OCC(Cl)(Cl)Cl)O1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H29Cl3FN3O5S/c1-14(2)21-19(10-9-18-11-17(32)12-20(36-18)35-13-24(25,26)27)22(15-5-7-16(28)8-6-15)30-23(29-21)31(3)37(4,33)34/h5-10,14,17-18,20,32H,11-13H2,1-4H3/b10-9+/t17-,18-,20?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM155381
PNG
(US9006282, Example 2, Compound 9 | US9102656, Exam...)
Show SMILES COc1ccc(OC2C[C@H](O)C[C@H](O2)\C=C\c2c(nc(nc2-c2ccc(F)cc2)N(C)S(C)(=O)=O)C(C)C)c(OC)c1 |r|
Show InChI InChI=1S/C30H36FN3O7S/c1-18(2)28-24(29(19-7-9-20(31)10-8-19)33-30(32-28)34(3)42(6,36)37)13-11-23-15-21(35)16-27(40-23)41-25-14-12-22(38-4)17-26(25)39-5/h7-14,17-18,21,23,27,35H,15-16H2,1-6H3/b13-11+/t21-,23-,27?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM155379
PNG
(US9006282, Example 2, Compound 7 | US9102656, Exam...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@H](CC(OCC(Cl)(Cl)Cl)O1)OCc1ccccc1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H35Cl3FN3O5S/c1-20(2)28-26(29(22-10-12-23(35)13-11-22)37-30(36-28)38(3)44(4,39)40)15-14-24-16-25(41-18-21-8-6-5-7-9-21)17-27(43-24)42-19-31(32,33)34/h5-15,20,24-25,27H,16-19H2,1-4H3/b15-14+/t24-,25-,27?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM34168
PNG
(LOVASTATIN | MLS000069585 | SMR000058779 | US91151...)
Show SMILES CC[C@H](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 |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 2.20n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase (unknown origin) using [14C]-HMG-CoA as substrate after 5 mins in presence of NADPH

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50254788
PNG
(CHEMBL4088701)
Show SMILES [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@H](C)CC |r,c:6,9|
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 2.20n/an/an/an/an/an/a



Department of Pharmaceutical Sciences, College of Pharmacy and Health Sciences , St. John's University , Queens , New York 11439 , United States.

Curated by ChEMBL


Assay Description
Inhibition of HMG-CoA reductase (unknown origin) using [14C]-HMG-CoA as substrate after 5 mins in presence of NADPH

J Med Chem 61: 2166-2210 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00315
BindingDB Entry DOI: 10.7270/Q2B56N68
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50215686
PNG
(CHEMBL401293 | sodium (3R,5R)-7-(5-((4-carboxybenz...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)NCc1ccc(cc1)C(O)=O)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C35H37FN2O7/c1-21(2)38-29(17-16-27(39)18-28(40)19-30(41)42)31(24-12-14-26(36)15-13-24)32(23-6-4-3-5-7-23)33(38)34(43)37-20-22-8-10-25(11-9-22)35(44)45/h3-15,21,27-28,39-40H,16-20H2,1-2H3,(H,37,43)(H,41,42)(H,44,45)/p-1/t27-,28-/m1/s1
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n/an/a 2.20n/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


(Homo sapiens (Human))		BDBM50215696
PNG
(CHEMBL400560 | 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)NCc1cc(C)n[nH]1)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C32H37FN4O5/c1-19(2)37-27(14-13-25(38)16-26(39)17-28(40)41)29(22-9-11-23(33)12-10-22)30(21-7-5-4-6-8-21)31(37)32(42)34-18-24-15-20(3)35-36-24/h4-12,15,19,25-26,38-39H,13-14,16-18H2,1-3H3,(H,34,42)(H,35,36)(H,40,41)/p-1/t25-,26-/m1/s1
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n/an/a 2.60n/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


(Homo sapiens (Human))		BDBM50215669
PNG
(CHEMBL389216 | sodium (3R,5R)-7-(5-(3-chlorophenyl...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2c1c(=O)n(-c1cccc(Cl)c1)c1ccccc21
Show InChI InChI=1S/C33H32ClFN2O5/c1-19(2)36-28(15-14-24(38)17-25(39)18-29(40)41)30(20-10-12-22(35)13-11-20)31-26-8-3-4-9-27(26)37(33(42)32(31)36)23-7-5-6-21(34)16-23/h3-13,16,19,24-25,38-39H,14-15,17-18H2,1-2H3,(H,40,41)/p-1/t24-,25-/m1/s1
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n/an/a 2.90n/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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50215680
PNG
(CHEMBL250953 | sodium (3R,5R)-7-[3-(4-fluoro-pheny...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(=O)Nc1ccc(cc1)S(N)(=O)=O)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C33H36FN3O7S/c1-20(2)37-28(17-14-25(38)18-26(39)19-29(40)41)30(22-8-10-23(34)11-9-22)31(21-6-4-3-5-7-21)32(37)33(42)36-24-12-15-27(16-13-24)45(35,43)44/h3-13,15-16,20,25-26,38-39H,14,17-19H2,1-2H3,(H,36,42)(H,40,41)(H2,35,43,44)/p-1/t25-,26-/m1/s1
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n/an/a 2.90n/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


(Homo sapiens (Human))		BDBM50215673
PNG
((3R,5R)-7-(5-(benzyl(methyl)carbamoyl)-3-(4-fluoro...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c(c1C(=O)N(C)Cc1ccccc1)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C35H39FN2O5/c1-23(2)38-30(19-18-28(39)20-29(40)21-31(41)42)32(26-14-16-27(36)17-15-26)33(25-12-8-5-9-13-25)34(38)35(43)37(3)22-24-10-6-4-7-11-24/h4-17,23,28-29,39-40H,18-22H2,1-3H3,(H,41,42)/t28-,29-/m1/s1
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n/an/a 3n/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
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Homo sapiens (Human))		BDBM50215687
PNG
(CHEMBL438694 | sodium (3R,5R)-7-(5-carbamoyl-3-(4-...)
Show SMILES CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(c1C(N)=O)-c1ccccc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H31FN2O5/c1-16(2)30-22(13-12-20(31)14-21(32)15-23(33)34)24(18-8-10-19(28)11-9-18)25(26(30)27(29)35)17-6-4-3-5-7-17/h3-11,16,20-21,31-32H,12-15H2,1-2H3,(H2,29,35)(H,33,34)/p-1/t20-,21-/m1/s1
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n/an/a 3n/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
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