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PubMed code 1597859

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
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 7n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
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 8n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50006411
PNG
(CHEMBL2367470 | Sodium; 7-[5-(4-fluoro-phenyl)-1-p...)
Show SMILES [Na+].O[C@H](C[C@H](O)\C=C\c1c(nn(c1-c1ccc(F)cc1)-c1ccccn1)C(F)(F)F)CC([O-])=O
Show InChI InChI=1S/C22H19F4N3O4.Na/c23-14-6-4-13(5-7-14)20-17(9-8-15(30)11-16(31)12-19(32)33)21(22(24,25)26)28-29(20)18-3-1-2-10-27-18;/h1-10,15-16,30-31H,11-12H2,(H,32,33);/q;+1/p-1/b9-8+;/t15-,16-;/m1./s1
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n/an/a 17n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50006408
PNG
(CHEMBL303515 | Lovastatin Sodium)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC(O)C[C@@H](O)CC([O-])=O)[C@@H]12
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/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/p-1/t14-,15-,16-,18?,19+,20-,21-,23-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(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
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 20n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
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 24n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
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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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM20688
PNG
((3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-...)
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)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50006414
PNG
(CHEMBL64962 | Sodium; 7-[5-(4-fluoro-phenyl)-3-iso...)
Show SMILES CC(C)c1nn(c(c1CCC(O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1)-c1ccccc1
Show InChI InChI=1S/C25H29FN2O4/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/h3-11,16,20-21,29-30H,12-15H2,1-2H3,(H,31,32)/p-1/t20?,21-/m1/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50006417
PNG
(CHEMBL2367471 | Sodium; 7-[1-benzothiazol-2-yl-5-(...)
Show SMILES [Na+].CC(C)c1nn(-c2nc3ccccc3s2)c(c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1
Show InChI InChI=1S/C26H26FN3O4S.Na/c1-15(2)24-20(12-11-18(31)13-19(32)14-23(33)34)25(16-7-9-17(27)10-8-16)30(29-24)26-28-21-5-3-4-6-22(21)35-26;/h3-12,15,18-19,31-32H,13-14H2,1-2H3,(H,33,34);/q;+1/p-1/b12-11+;/t18-,19-;/m1./s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50006415
PNG
(CHEMBL2367475 | 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)-c1ccc2ccccc2n1
Show InChI InChI=1S/C28H28FN3O4.Na/c1-17(2)27-23(13-12-21(33)15-22(34)16-26(35)36)28(19-7-10-20(29)11-8-19)32(31-27)25-14-9-18-5-3-4-6-24(18)30-25;/h3-14,17,21-22,33-34H,15-16H2,1-2H3,(H,35,36);/q;+1/p-1/b13-12+;/t21-,22-;/m1./s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
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 66n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
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 66n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


Citation and Details
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50006413
PNG
(CHEMBL65037 | Sodium; 7-[5-(4-fluoro-phenyl)-3-iso...)
Show SMILES CC(C)c1nn(c(c1CCC(O)C[C@@H](O)CC([O-])=O)-c1ccc(F)cc1)-c1ccccn1
Show InChI InChI=1S/C24H28FN3O4/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/h3-9,12,15,18-19,29-30H,10-11,13-14H2,1-2H3,(H,31,32)/p-1/t18?,19-/m1/s1
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Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.


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