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Compile Data Set for Download or QSAR

Found 1037 hits of ic50 for UniProtKB: P51639   
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
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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n/an/a 0.300n/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)


BindingDB Entry DOI: 10.7270/Q2SJ1JP7
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)


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 |r|
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
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)


BindingDB Entry DOI: 10.7270/Q2H1336P
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 |r|
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))
BDBM50003240
PNG
(2,2-Dimethyl-butyric acid 8-[2-(4-hydroxy-6-oxo-te...)
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)C12 |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



TBA

Curated by ChEMBL


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


J Med Chem 29: 849-52 (1986)


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 |r|
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 |r|
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))
BDBM50042625
PNG
((E)-(3R,5S)-7-[2,4-Bis-(4-fluoro-phenyl)-5-isoprop...)
Show SMILES CC(C)c1c(nc(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N2O4/c1-15(2)24-23(16-3-7-18(26)8-4-16)28-25(17-5-9-19(27)10-6-17)29(24)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b12-11+/t20-,21-/m1/s1
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)


J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM155386
PNG
(US9006282, Example 3, Compound 5)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(OC2CCCCC2)O1)-c1ccccc1 |r|
Show InChI InChI=1/C39H45FN2O4/c1-26(2)37-36(39(44)41-30-14-8-4-9-15-30)35(27-12-6-3-7-13-27)38(28-18-20-29(40)21-19-28)42(37)23-22-33-24-31(43)25-34(46-33)45-32-16-10-5-11-17-32/h3-4,6-9,12-15,18-21,26,31-34,43H,5,10-11,16-17,22-25H2,1-2H3,(H,41,44)/t31-,33-,34?/s2
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n/an/a<1n/an/an/an/a7.2n/a



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))
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=1/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?/s2
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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))
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 |r|
Show InChI InChI=1/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?/s2
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n/an/a<1n/an/an/an/a7.2n/a



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))
BDBM50042631
PNG
((E)-(3R,5S)-7-[5-(4-Fluoro-phenyl)-2-isopropyl-4-p...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1cccnc1
Show InChI InChI=1S/C24H26FN3O4/c1-15(2)24-27-22(17-4-3-10-26-14-17)23(16-5-7-18(25)8-6-16)28(24)11-9-19(29)12-20(30)13-21(31)32/h3-11,14-15,19-20,29-30H,12-13H2,1-2H3,(H,31,32)/p-1/b11-9+/t19-,20-/m1/s1
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)


J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
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 |r|
Show InChI InChI=1/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?/s2
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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))
BDBM155390
PNG
(US9006282, Example 3, Compound 9)
Show SMILES COc1ccc(OC2C[C@H](O)C[C@@H](CCn3c(C(C)C)c(C(=O)Nc4ccccc4)c(c3-c3ccc(F)cc3)-c3ccccc3)O2)c(OC)c1 |r|
Show InChI InChI=1/C41H43FN2O6/c1-26(2)39-38(41(46)43-30-13-9-6-10-14-30)37(27-11-7-5-8-12-27)40(28-15-17-29(42)18-16-28)44(39)22-21-33-23-31(45)24-36(49-33)50-34-20-19-32(47-3)25-35(34)48-4/h5-20,25-26,31,33,36,45H,21-24H2,1-4H3,(H,43,46)/t31-,33-,36?/s2
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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))
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=1/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?/s2
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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))
BDBM50007295
PNG
(CHEMBL2367823 | Sodium; 7-[4-(4-fluoro-phenyl)-2,6...)
Show SMILES [Na+].CC(C)c1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)C(C)(C)C
Show InChI InChI=1S/C25H32FNO4.Na/c1-15(2)24-20(11-10-18(28)12-19(29)13-23(30)31)21(14-22(27-24)25(3,4)5)16-6-8-17(26)9-7-16;/h6-11,14-15,18-19,28-29H,12-13H2,1-5H3,(H,30,31);/q;+1/p-1/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 solubilized HMG-CoA reductase in rat liver.


J Med Chem 34: 2962-83 (1991)


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


(Rattus norvegicus (rat))
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=1/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?/s2
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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))
BDBM155389
PNG
(US9006282, Example 3, Compound 8)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(OCC=C)O1)OCc1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1/C43H45FN2O4/c1-4-26-48-38-28-37(49-29-31-14-8-5-9-15-31)27-36(50-38)24-25-46-41(30(2)3)40(43(47)45-35-18-12-7-13-19-35)39(32-16-10-6-11-17-32)42(46)33-20-22-34(44)23-21-33/h4-23,30,36-38H,1,24-29H2,2-3H3,(H,45,47)/t36-,37-,38?/s2
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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 |c:13|
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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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)


BindingDB Entry DOI: 10.7270/Q24T6HB3
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
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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Hoechst AG

Curated by ChEMBL


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


J Med Chem 33: 52-60 (1990)


BindingDB Entry DOI: 10.7270/Q22N5177
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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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
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 |r|
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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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))
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
In vitro inhibition of rat liver HMG-CoA reductase


J Med Chem 33: 52-60 (1990)


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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Hoechst AG

Curated by ChEMBL


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


J Med Chem 33: 52-60 (1990)


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


(Rattus norvegicus (rat))
BDBM50042607
PNG
((E)-(3R,5S)-7-[4,5-Bis-(4-fluoro-phenyl)-2-isoprop...)
Show SMILES CC(C)c1nc(c(-c2ccc(F)cc2)n1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccc(F)cc1
Show InChI InChI=1S/C25H26F2N2O4/c1-15(2)25-28-23(16-3-7-18(26)8-4-16)24(17-5-9-19(27)10-6-17)29(25)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/b12-11+/t20-,21-/m1/s1
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Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against washed rat liver microsomal HMG-CoA reductase (HMGR)


J Med Chem 36: 3646-57 (1994)


BindingDB Entry DOI: 10.7270/Q2X929CH
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50346289
PNG
(CHEMBL1782561 | sodium(3R,5R)-7-(5-cyclopropyl-4-(...)
Show SMILES O[C@H](CCn1c(nc(C(=O)NCc2ccc(F)cc2F)c1C1CC1)-c1ccc(F)cc1)C[C@@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C27H28F3N3O5/c28-18-6-3-16(4-7-18)26-32-24(27(38)31-14-17-5-8-19(29)11-22(17)30)25(15-1-2-15)33(26)10-9-20(34)12-21(35)13-23(36)37/h3-8,11,15,20-21,34-35H,1-2,9-10,12-14H2,(H,31,38)(H,36,37)/p-1/t20-,21-/m1/s1
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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))
BDBM50346288
PNG
(CHEMBL1782560 | sodium(3R,5R)-7-(5-cyclopropyl-4-(...)
Show SMILES O[C@H](CCn1c(nc(C(=O)NCc2ccc(F)c(F)c2)c1C1CC1)-c1ccc(F)cc1)C[C@@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C27H28F3N3O5/c28-18-6-4-17(5-7-18)26-32-24(27(38)31-14-15-1-8-21(29)22(30)11-15)25(16-2-3-16)33(26)10-9-19(34)12-20(35)13-23(36)37/h1,4-8,11,16,19-20,34-35H,2-3,9-10,12-14H2,(H,31,38)(H,36,37)/p-1/t19-,20-/m1/s1
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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))
BDBM50346286
PNG
(CHEMBL1782559 | sodium(3R,5R)-7-(5-cyclopropyl-4-(...)
Show SMILES O[C@H](CCn1c(nc(C(=O)NCc2cccc(F)c2)c1C1CC1)-c1ccc(F)cc1)C[C@@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C27H29F2N3O5/c28-19-8-6-18(7-9-19)26-31-24(27(37)30-15-16-2-1-3-20(29)12-16)25(17-4-5-17)32(26)11-10-21(33)13-22(34)14-23(35)36/h1-3,6-9,12,17,21-22,33-34H,4-5,10-11,13-15H2,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1
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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))
BDBM50346283
PNG
(CHEMBL1782556 | sodium(3R,5R)-7-(5-cyclopropyl-2-(...)
Show SMILES COc1cccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c2C2CC2)c1 |r|
Show InChI InChI=1S/C28H32FN3O6/c1-38-23-4-2-3-17(13-23)16-30-28(37)25-26(18-5-6-18)32(12-11-21(33)14-22(34)15-24(35)36)27(31-25)19-7-9-20(29)10-8-19/h2-4,7-10,13,18,21-22,33-34H,5-6,11-12,14-16H2,1H3,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1
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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))
BDBM50346282
PNG
(CHEMBL1782555 | sodium(3R,5R)-7-(5-cyclopropyl-2-(...)
Show SMILES COc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c2C2CC2)cc1 |r|
Show InChI InChI=1S/C28H32FN3O6/c1-38-23-10-2-17(3-11-23)16-30-28(37)25-26(18-4-5-18)32(13-12-21(33)14-22(34)15-24(35)36)27(31-25)19-6-8-20(29)9-7-19/h2-3,6-11,18,21-22,33-34H,4-5,12-16H2,1H3,(H,30,37)(H,35,36)/p-1/t21-,22-/m1/s1
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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))
BDBM50406119
PNG
(CHEMBL319318)
Show SMILES CC(C)c1cc(C)cc(-c2ccc(F)c(C)c2)c1COP(O)(=O)C[C@@H](O)CC(O)=O
Show InChI InChI=1S/C22H28FO6P/c1-13(2)18-7-14(3)8-19(16-5-6-21(23)15(4)9-16)20(18)11-29-30(27,28)12-17(24)10-22(25)26/h5-9,13,17,24H,10-12H2,1-4H3,(H,25,26)(H,27,28)/t17-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal HMG-CoA reductase activity by 50%


J Med Chem 33: 2952-6 (1990)


BindingDB Entry DOI: 10.7270/Q22Z16Q5
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50406600
PNG
(CHEMBL94961)
Show SMILES CC(C)c1nc(c(C)c(-c2ccc(F)cc2)c1CCP(O)([O-])=CC(=O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/C27H29FNO5P/c1-17(2)26-23(13-14-35(33,34)16-22(30)15-24(31)32)25(19-9-11-21(28)12-10-19)18(3)27(29-26)20-7-5-4-6-8-20/h4-12,16-17H,13-15H2,1-3H3,(H3,30,31,32,33,34)/p-2
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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)


BindingDB Entry DOI: 10.7270/Q2H1336P
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50406579
PNG
(CHEMBL97121)
Show SMILES CC(C)c1nc-2c(CCCc3ccccc-23)c(c1COP([O-])(=O)C[C@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C28H31FNO6P/c1-17(2)27-24(15-36-37(34,35)16-21(31)14-25(32)33)26(19-10-12-20(29)13-11-19)23-9-5-7-18-6-3-4-8-22(18)28(23)30-27/h3-4,6,8,10-13,17,21,31H,5,7,9,14-16H2,1-2H3,(H,32,33)(H,34,35)/p-2/t21-/m1/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.


J Med Chem 34: 2804-15 (1991)


BindingDB Entry DOI: 10.7270/Q2H1336P
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50020291
PNG
(3-Hydroxy-5-oxo-7-phenyl-heptanoic acid | CHEMBL60...)
Show SMILES O[C@@H](CC(O)=O)CC(=O)CCc1ccccc1
Show InChI InChI=1S/C13H16O4/c14-11(8-12(15)9-13(16)17)7-6-10-4-2-1-3-5-10/h1-5,12,15H,6-9H2,(H,16,17)/t12-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q24T6HB3
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50406612
PNG
(CHEMBL94800)
Show SMILES Cc1c(nc(C2CC2)c(COP([O-])(=O)C[C@H](O)CC([O-])=O)c1-c1ccc(F)cc1)-c1ccccc1
Show InChI InChI=1S/C26H27FNO6P/c1-16-24(17-9-11-20(27)12-10-17)22(14-34-35(32,33)15-21(29)13-23(30)31)26(19-7-8-19)28-25(16)18-5-3-2-4-6-18/h2-6,9-12,19,21,29H,7-8,13-15H2,1H3,(H,30,31)(H,32,33)/p-2/t21-/m1/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.


J Med Chem 34: 2804-15 (1991)


BindingDB Entry DOI: 10.7270/Q2H1336P
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50406569
PNG
(CHEMBL319975)
Show SMILES CC(C)c1nc-2c(CCCc3ccccc-23)c(c1CCP(O)([O-])=CC(=O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C29H31FNO5P/c1-18(2)28-25(14-15-37(35,36)17-22(32)16-26(33)34)27(20-10-12-21(30)13-11-20)24-9-5-7-19-6-3-4-8-23(19)29(24)31-28/h3-4,6,8,10-13,17-18H,5,7,9,14-16H2,1-2H3,(H3,32,33,34,35,36)/p-2
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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)


BindingDB Entry DOI: 10.7270/Q2H1336P
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50406593
PNG
(CHEMBL329478)
Show SMILES CC(C)c1nc(cc(-c2ccc(F)cc2)c1COP([O-])(=O)C[C@H](O)CC([O-])=O)C(C)(C)C
Show InChI InChI=1S/C23H31FNO6P/c1-14(2)22-19(12-31-32(29,30)13-17(26)10-21(27)28)18(11-20(25-22)23(3,4)5)15-6-8-16(24)9-7-15/h6-9,11,14,17,26H,10,12-13H2,1-5H3,(H,27,28)(H,29,30)/p-2/t17-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.


J Med Chem 34: 2804-15 (1991)


BindingDB Entry DOI: 10.7270/Q2H1336P
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50226272
PNG
(CHEMBL3349944)
Show SMILES CCC(C)(CC)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)C12 |c:15,t:13|
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung


J Med Chem 29: 849-52 (1986)


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


(Rattus norvegicus (rat))
BDBM22163
PNG
(BMS-644950 | sodium (3R,5S,6E)-7-[4-(4-fluoropheny...)
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)c1ncnn1C |r|
Show InChI InChI=1S/C24H29FN6O4/c1-14(2)21-19(10-9-17(32)11-18(33)12-20(34)35)22(15-5-7-16(25)8-6-15)29-23(28-21)30(3)24-26-13-27-31(24)4/h5-10,13-14,17-18,32-33H,11-12H2,1-4H3,(H,34,35)/b10-9+/t17-,18-/m1/s1
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n/an/a 1.40n/a 3.95n/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))
BDBM50346278
PNG
(CHEMBL1782551 | sodium(3R,5R)-7-(4-(benzylcarbamoy...)
Show SMILES O[C@H](CCn1c(nc(C(=O)NCc2ccccc2)c1C1CC1)-c1ccc(F)cc1)C[C@@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C27H30FN3O5/c28-20-10-8-19(9-11-20)26-30-24(27(36)29-16-17-4-2-1-3-5-17)25(18-6-7-18)31(26)13-12-21(32)14-22(33)15-23(34)35/h1-5,8-11,18,21-22,32-33H,6-7,12-16H2,(H,29,36)(H,34,35)/p-1/t21-,22-/m1/s1
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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))
BDBM50226270
PNG
(CHEMBL3349956)
Show SMILES CCC(CC)(CC)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)C12 |c:16,t:14|
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung


J Med Chem 29: 849-52 (1986)


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


(Rattus norvegicus (rat))
BDBM50346287
PNG
(CHEMBL1782062 | sodium(3R,5R)-7-(5-cyclopropyl-4-(...)
Show SMILES O[C@H](CCn1c(nc(C(=O)NCc2ccccc2F)c1C1CC1)-c1ccc(F)cc1)C[C@@H](O)CC([O-])=O |r|
Show InChI InChI=1S/C27H29F2N3O5/c28-19-9-7-17(8-10-19)26-31-24(27(37)30-15-18-3-1-2-4-22(18)29)25(16-5-6-16)32(26)12-11-20(33)13-21(34)14-23(35)36/h1-4,7-10,16,20-21,33-34H,5-6,11-15H2,(H,30,37)(H,35,36)/p-1/t20-,21-/m1/s1
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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))
BDBM20708
PNG
(Tertiary Amide Analog, 50 | sodium (3R,5R)-7-[1-(4...)
Show SMILES CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)n(nc1C(=O)N(C)[C@H](C)c1ccccc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C29H36FN3O5/c1-18(2)27-25(15-14-23(34)16-24(35)17-26(36)37)33(22-12-10-21(30)11-13-22)31-28(27)29(38)32(4)19(3)20-8-6-5-7-9-20/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/p-1/t19-,23-,24-/m1/s1
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n/an/a 1.5n/a 0.300n/an/a7.237



Pfizer



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: 31-45 (2008)


Article DOI: 10.1021/jm070849r
BindingDB Entry DOI: 10.7270/Q2VD6WRD
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM20712
PNG
(Tertiary Amide Analog, 54 | sodium (3R,5R)-7-[1-(4...)
Show SMILES CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)n(nc1C(=O)N1CCCC(C1)c1ccccc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C31H38FN3O5/c1-20(2)29-27(15-14-25(36)17-26(37)18-28(38)39)35(24-12-10-23(32)11-13-24)33-30(29)31(40)34-16-6-9-22(19-34)21-7-4-3-5-8-21/h3-5,7-8,10-13,20,22,25-26,36-37H,6,9,14-19H2,1-2H3,(H,38,39)/p-1/t22?,25-,26-/m1/s1
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Pfizer



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: 31-45 (2008)


Article DOI: 10.1021/jm070849r
BindingDB Entry DOI: 10.7270/Q2VD6WRD
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50020290
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 |c:13|
Show InChI InChI=1S/C24H40O6/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/h6-7,14-21,23,25-26H,5,8-13H2,1-4H3,(H,27,28)/t14-,15-,16-,17-,18?,19+,20-,21-,23?/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q24T6HB3
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM18384
PNG
(Alkyl substituted pyrrole compound, 29c | sodium (...)
Show SMILES CCn1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(C)c1C(=O)NCc1ccc(OC)cc1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C29H35FN2O6/c1-4-32-25(14-11-22(33)15-23(34)16-26(35)36)27(20-7-9-21(30)10-8-20)18(2)28(32)29(37)31-17-19-5-12-24(38-3)13-6-19/h5-10,12-13,22-23,33-34H,4,11,14-17H2,1-3H3,(H,31,37)(H,35,36)/p-1/t22-,23-/m1/s1
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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))
BDBM18387
PNG
(Alkyl substituted pyrrole compound, 29d | sodium (...)
Show SMILES CCn1c(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c(c(C)c1C(=O)NCc1ccc(cc1)C(=O)OC)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H35FN2O7/c1-4-33-25(14-13-23(34)15-24(35)16-26(36)37)27(20-9-11-22(31)12-10-20)18(2)28(33)29(38)32-17-19-5-7-21(8-6-19)30(39)40-3/h5-12,23-24,34-35H,4,13-17H2,1-3H3,(H,32,38)(H,36,37)/p-1/t23-,24-/m1/s1
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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))
BDBM50346279
PNG
(CHEMBL1782552 | sodium(3R,5R)-7-(5-cyclopropyl-2-(...)
Show SMILES Cc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)n(CC[C@@H](O)C[C@@H](O)CC([O-])=O)c2C2CC2)cc1 |r|
Show InChI InChI=1S/C28H32FN3O5/c1-17-2-4-18(5-3-17)16-30-28(37)25-26(19-6-7-19)32(13-12-22(33)14-23(34)15-24(35)36)27(31-25)20-8-10-21(29)11-9-20/h2-5,8-11,19,22-23,33-34H,6-7,12-16H2,1H3,(H,30,37)(H,35,36)/p-1/t22-,23-/m1/s1
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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))
BDBM22154
PNG
((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[(1-methyl-1H-p...)
Show SMILES CC(C)c1nc(Nc2ccn(C)n2)nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O |r|
Show InChI InChI=1S/C24H28FN5O4/c1-14(2)22-19(9-8-17(31)12-18(32)13-21(33)34)23(15-4-6-16(25)7-5-15)28-24(27-22)26-20-10-11-30(3)29-20/h4-11,14,17-18,31-32H,12-13H2,1-3H3,(H,33,34)(H,26,27,28,29)/b9-8+/t17-,18-/m1/s1
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n/an/a 1.80n/a 3.70n/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
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