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PubMed code 1992149

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011204
PNG
(CHEMBL2368094 | Sodium; 7-[4-(4-fluoro-phenyl)-2-i...)
Show SMILES [Na+].CC(C)c1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/C27H28FNO4.Na/c1-17(2)27-23(13-12-21(30)14-22(31)15-26(32)33)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19;/h3-13,16-17,21-22,30-31H,14-15H2,1-2H3,(H,32,33);/q;+1/p-1/b13-12+;/t21-,22-;/m1./s1
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n/an/a 2n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50006407
PNG
(CHEMBL2367472 | Sodium; 7-[5-(4-fluoro-phenyl)-3-i...)
Show SMILES [Na+].CC(C)c1nn(c(c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1)-c1cnccn1
Show InChI InChI=1S/C23H25FN4O4.Na/c1-14(2)22-19(8-7-17(29)11-18(30)12-21(31)32)23(15-3-5-16(24)6-4-15)28(27-22)20-13-25-9-10-26-20;/h3-10,13-14,17-18,29-30H,11-12H2,1-2H3,(H,31,32);/q;+1/p-1/b8-7+;/t17-,18-;/m1./s1
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n/an/a 6.60n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50006409
PNG
(CHEMBL2367478 | Sodium; 7-[5-(4-fluoro-phenyl)-3-i...)
Show SMILES [Na+].CC(C)c1nn(c(c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1)-c1ccccc1
Show InChI InChI=1S/C25H27FN2O4.Na/c1-16(2)24-22(13-12-20(29)14-21(30)15-23(31)32)25(17-8-10-18(26)11-9-17)28(27-24)19-6-4-3-5-7-19;/h3-13,16,20-21,29-30H,14-15H2,1-2H3,(H,31,32);/q;+1/p-1/b13-12+;/t20-,21-;/m1./s1
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n/an/a 7.20n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011213
PNG
(CHEMBL356308 | Sodium; 7-[2-(4-fluoro-phenyl)-5-is...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CCC(O)C[C@@H](O)CC([O-])=O)-c1ccccc1
Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/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 7.5n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011211
PNG
(CHEMBL2368089 | Sodium; 7-[4-(4-fluoro-phenyl)-2-i...)
Show SMILES [Na+].CC(C)c1nc(C)cc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O
Show InChI InChI=1S/C22H26FNO4.Na/c1-13(2)22-19(9-8-17(25)11-18(26)12-21(27)28)20(10-14(3)24-22)15-4-6-16(23)7-5-15;/h4-10,13,17-18,25-26H,11-12H2,1-3H3,(H,27,28);/q;+1/p-1/b9-8+;/t17-,18-;/m1./s1
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n/an/a 7.70n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011208
PNG
(7-[4-(4-Fluoro-phenyl)-2-isopropyl-6-methyl-1-oxy-...)
Show SMILES [Na+].CC(C)c1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(cc(C)[n+]1[O-])-c1ccc(F)cc1
Show InChI InChI=1S/C22H26FNO5.Na/c1-13(2)22-19(9-8-17(25)11-18(26)12-21(27)28)20(10-14(3)24(22)29)15-4-6-16(23)7-5-15;/h4-10,13,17-18,25-26H,11-12H2,1-3H3,(H,27,28);/q;+1/p-1/b9-8+;/t17-,18-;/m1./s1
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n/an/a 9.40n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50006410
PNG
(CHEMBL2367477 | Sodium; 7-[5-(4-fluoro-phenyl)-3-i...)
Show SMILES [Na+].CC(C)c1nn(c(c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1)-c1ccccn1
Show InChI InChI=1S/C24H26FN3O4.Na/c1-15(2)23-20(11-10-18(29)13-19(30)14-22(31)32)24(16-6-8-17(25)9-7-16)28(27-23)21-5-3-4-12-26-21;/h3-12,15,18-19,29-30H,13-14H2,1-2H3,(H,31,32);/q;+1/p-1/b11-10+;/t18-,19-;/m1./s1
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n/an/a 10n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011206
PNG
(2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrah...)
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+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50014345
PNG
(CHEMBL11804 | Sodium; (E)-(3R,5S)-9,9-bis-(4-fluor...)
Show SMILES Cn1nnnc1C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)=C(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C23H22F2N4O4/c1-29-23(26-27-28-29)20(11-10-18(30)12-19(31)13-21(32)33)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30-31H,12-13H2,1H3,(H,32,33)/p-1/b11-10+/t18-,19-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011203
PNG
(CHEMBL143143 | Sodium; 7-[3,4-dibromo-2-(4-fluoro-...)
Show SMILES CC(C)c1c(Br)c(Br)c(-c2ccc(F)cc2)n1CCC(O)C[C@@H](O)CC([O-])=O
Show InChI InChI=1S/C20H24Br2FNO4/c1-11(2)19-17(21)18(22)20(12-3-5-13(23)6-4-12)24(19)8-7-14(25)9-15(26)10-16(27)28/h3-6,11,14-15,25-26H,7-10H2,1-2H3,(H,27,28)/p-1/t14?,15-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50368147
PNG
((+)-(3R,5S)-fluvastatin | (3R,5S)-fluvastatin | (3...)
Show SMILES CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50368146
PNG
(CS-514 | Eptastatin Sodium | PRAVASTATIN SODIUM | ...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12
Show InChI InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011205
PNG
(CHEMBL342975 | Sodium; 6-(4''-fluoro-4'-isopropyl-...)
Show SMILES CC(C)c1ccc(-c2ccc(C)cc2)c(-c2ccc(F)cc2)c1OCC(O)C[C@@H](O)CC([O-])=O
Show InChI InChI=1S/C28H31FO5/c1-17(2)24-12-13-25(19-6-4-18(3)5-7-19)27(20-8-10-21(29)11-9-20)28(24)34-16-23(31)14-22(30)15-26(32)33/h4-13,17,22-23,30-31H,14-16H2,1-3H3,(H,32,33)/p-1/t22-,23?/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011212
PNG
(CHEMBL140527 | Sodium; 6-(2-cycloheptyl-4,6-dimeth...)
Show SMILES Cc1cc(C)c(OCC(O)C[C@@H](O)CC([O-])=O)c(c1)C1CCCCCC1
Show InChI InChI=1S/C21H32O5/c1-14-9-15(2)21(19(10-14)16-7-5-3-4-6-8-16)26-13-18(23)11-17(22)12-20(24)25/h9-10,16-18,22-23H,3-8,11-13H2,1-2H3,(H,24,25)/p-1/t17-,18?/m1/s1
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n/an/a 141n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50011207
PNG
(CHEMBL2368093 | Sodium; 7-[6-chloro-4-(4-fluoro-ph...)
Show SMILES [Na+].CC(C)c1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O
Show InChI InChI=1S/C25H25ClFNO4.Na/c1-14(2)25-20(9-8-18(29)12-19(30)13-23(31)32)24(15-3-6-17(27)7-4-15)21-11-16(26)5-10-22(21)28-25;/h3-11,14,18-19,29-30H,12-13H2,1-2H3,(H,31,32);/q;+1/p-1/b9-8+;/t18-,19-;/m1./s1
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n/an/a 480n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Ability to inhibit microsomal preparation of HMG-CoA reductase in rat liver.


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%