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PubMed code 1433193

Compile data set for download or QSAR
Found 7 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))		BDBM50003237
PNG
(2,2-Dimethyl-butyric acid 2-(1-hydroxy-ethyl)-8-[2...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1[C@H]([C@H](C)O)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C27H42O6/c1-7-27(5,6)26(31)33-25-23(17(4)28)16(3)12-18-9-8-15(2)21(24(18)25)11-10-20-13-19(29)14-22(30)32-20/h8-9,12,15-17,19-21,23-25,28-29H,7,10-11,13-14H2,1-6H3/t15-,16-,17-,19+,20+,21-,23-,24?,25-/m0/s1
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n/an/a 7.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibitory activity against HMG-CoA reductase

J Med Chem 35: 3813-21 (1992)


Article DOI: 10.1021/jm00099a009
BindingDB Entry DOI: 10.7270/Q27M06VP
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))		BDBM50003236
PNG
(2,2-Dimethyl-butyric acid 2-hydroxymethyl-8-[2-(4-...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1[C@H](CO)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C26H40O6/c1-6-26(4,5)25(30)32-24-21(14-27)16(3)11-17-8-7-15(2)20(23(17)24)10-9-19-12-18(28)13-22(29)31-19/h7-8,11,15-16,18-21,23-24,27-28H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21+,23?,24-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibitory activity against HMG-CoA reductase

J Med Chem 35: 3813-21 (1992)


Article DOI: 10.1021/jm00099a009
BindingDB Entry DOI: 10.7270/Q27M06VP
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))		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
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 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibitory activity against HMG-CoA reductase

J Med Chem 35: 3813-21 (1992)


Article DOI: 10.1021/jm00099a009
BindingDB Entry DOI: 10.7270/Q27M06VP
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))		BDBM50003239
PNG
(2,2-Dimethyl-butyric acid 2-hydroxy-8-[2-(4-hydrox...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C25H38O6/c1-6-25(4,5)24(29)31-23-21-16(11-15(3)22(23)28)8-7-14(2)19(21)10-9-18-12-17(26)13-20(27)30-18/h7-8,11,14-15,17-19,21-23,26,28H,6,9-10,12-13H2,1-5H3/t14-,15-,17+,18+,19-,21?,22-,23+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibitory activity against HMG-CoA reductase

J Med Chem 35: 3813-21 (1992)


Article DOI: 10.1021/jm00099a009
BindingDB Entry DOI: 10.7270/Q27M06VP
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))		BDBM50003235
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](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
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 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibitory activity against HMG-CoA reductase

J Med Chem 35: 3813-21 (1992)


Article DOI: 10.1021/jm00099a009
BindingDB Entry DOI: 10.7270/Q27M06VP
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))		BDBM50003241
PNG
(2,2-Dimethyl-butyric acid 8-[2-(4-hydroxy-6-oxo-te...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1[C@H]([C@@H](O)c2ccccc2)[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C32H44O6/c1-6-32(4,5)31(36)38-30-27(29(35)21-10-8-7-9-11-21)20(3)16-22-13-12-19(2)25(28(22)30)15-14-24-17-23(33)18-26(34)37-24/h7-13,16,19-20,23-25,27-30,33,35H,6,14-15,17-18H2,1-5H3/t19-,20-,23+,24+,25-,27-,28?,29-,30-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibitory activity against HMG-CoA reductase

J Med Chem 35: 3813-21 (1992)


Article DOI: 10.1021/jm00099a009
BindingDB Entry DOI: 10.7270/Q27M06VP
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))		BDBM50011036
PNG
((S)-((1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxo-...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/s2
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested in vitro for inhibitory activity against HMG-CoA reductase

J Med Chem 35: 3813-21 (1992)


Article DOI: 10.1021/jm00099a009
BindingDB Entry DOI: 10.7270/Q27M06VP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%