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PubMed code 2299642

Compile data set for download or QSAR
Found 12 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


(Rattus norvegicus (rat))		BDBM50014955
PNG
(4-Hydroxy-6-[2-(2,4,7-trichloro-naphthalen-1-yl)-e...)
Show SMILES O[C@@H]1CC(CCc2c(Cl)cc(Cl)c3ccc(Cl)cc23)OC(=O)C1
Show InChI InChI=1S/C17H15Cl3O3/c18-9-1-3-12-14(5-9)13(16(20)8-15(12)19)4-2-11-6-10(21)7-17(22)23-11/h1,3,5,8,10-11,21H,2,4,6-7H2/t10-,11?/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HMG-CoA reductase

J Med Chem 33: 758-65 (1990)


BindingDB Entry DOI: 10.7270/Q2JQ1006
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014949
PNG
(4-Hydroxy-6-[2-(2,4,6-trichloro-naphthalen-1-yl)-e...)
Show SMILES O[C@@H]1CC(CCc2c(Cl)cc(Cl)c3cc(Cl)ccc23)OC(=O)C1
Show InChI InChI=1S/C17H15Cl3O3/c18-9-1-3-12-13(15(19)8-16(20)14(12)5-9)4-2-11-6-10(21)7-17(22)23-11/h1,3,5,8,10-11,21H,2,4,6-7H2/t10-,11?/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HMG-CoA reductase

J Med Chem 33: 758-65 (1990)


BindingDB Entry DOI: 10.7270/Q2JQ1006
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014956
PNG
(6-[2-(4,7-Dichloro-2-methyl-naphthalen-1-yl)-ethyl...)
Show SMILES Cc1cc(Cl)c2ccc(Cl)cc2c1CCC1C[C@@H](O)CC(=O)O1
Show InChI InChI=1S/C18H18Cl2O3/c1-10-6-17(20)15-4-2-11(19)7-16(15)14(10)5-3-13-8-12(21)9-18(22)23-13/h2,4,6-7,12-13,21H,3,5,8-9H2,1H3/t12-,13?/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HMG-CoA reductase

J Med Chem 33: 758-65 (1990)


BindingDB Entry DOI: 10.7270/Q2JQ1006
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014954
PNG
(6-[2-(2,7-Dichloro-4-methyl-naphthalen-1-yl)-ethyl...)
Show SMILES Cc1cc(Cl)c(CCC2C[C@@H](O)CC(=O)O2)c2cc(Cl)ccc12
Show InChI InChI=1S/C18H18Cl2O3/c1-10-6-17(20)15(16-7-11(19)2-4-14(10)16)5-3-13-8-12(21)9-18(22)23-13/h2,4,6-7,12-13,21H,3,5,8-9H2,1H3/t12-,13?/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HMG-CoA reductase

J Med Chem 33: 758-65 (1990)


BindingDB Entry DOI: 10.7270/Q2JQ1006
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014948
PNG
(6-[2-(7-Chloro-2,4-dimethyl-naphthalen-1-yl)-ethyl...)
Show SMILES Cc1cc(C)c2ccc(Cl)cc2c1CCC1C[C@@H](O)CC(=O)O1
Show InChI InChI=1S/C19H21ClO3/c1-11-7-12(2)17(18-8-13(20)3-5-16(11)18)6-4-15-9-14(21)10-19(22)23-15/h3,5,7-8,14-15,21H,4,6,9-10H2,1-2H3/t14-,15?/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HMG-CoA reductase

J Med Chem 33: 758-65 (1990)


BindingDB Entry DOI: 10.7270/Q2JQ1006
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014957
PNG
(4-Hydroxy-6-[2-(2,4,7-trimethyl-naphthalen-1-yl)-e...)
Show SMILES Cc1ccc2c(C)cc(C)c(CCC3C[C@@H](O)CC(=O)O3)c2c1
Show InChI InChI=1S/C20H24O3/c1-12-4-6-17-13(2)9-14(3)18(19(17)8-12)7-5-16-10-15(21)11-20(22)23-16/h4,6,8-9,15-16,21H,5,7,10-11H2,1-3H3/t15-,16?/m1/s1
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n/an/a 360n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HMG-CoA reductase

J Med Chem 33: 758-65 (1990)


BindingDB Entry DOI: 10.7270/Q2JQ1006
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014950
PNG
(6-[2-(2-Chloro-naphthalen-1-yl)-vinyl]-4-hydroxy-t...)
Show SMILES O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1c(Cl)ccc2ccccc12
Show InChI InChI=1S/C17H15ClO3/c18-16-8-5-11-3-1-2-4-14(11)15(16)7-6-13-9-12(19)10-17(20)21-13/h1-8,12-13,19H,9-10H2/b7-6+/t12-,13-/m1/s1
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n/an/a 1.51E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HMG-CoA reductase

J Med Chem 33: 758-65 (1990)


BindingDB Entry DOI: 10.7270/Q2JQ1006
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014947
PNG
(6-[2-(4-Bromo-naphthalen-1-yl)-vinyl]-4-hydroxy-te...)
Show SMILES O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1ccc(Br)c2ccccc12
Show InChI InChI=1S/C17H15BrO3/c18-16-8-6-11(14-3-1-2-4-15(14)16)5-7-13-9-12(19)10-17(20)21-13/h1-8,12-13,19H,9-10H2/b7-5+/t12-,13-/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HMG-CoA reductase

J Med Chem 33: 758-65 (1990)


BindingDB Entry DOI: 10.7270/Q2JQ1006
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014958
PNG
(6-[2-(8-Bromo-naphthalen-1-yl)-vinyl]-4-hydroxy-te...)
Show SMILES O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1cccc2cccc(Br)c12
Show InChI InChI=1S/C17H15BrO3/c18-15-6-2-5-11-3-1-4-12(17(11)15)7-8-14-9-13(19)10-16(20)21-14/h1-8,13-14,19H,9-10H2/b8-7+/t13-,14-/m1/s1
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n/an/a 4.12E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HMG-CoA reductase

J Med Chem 33: 758-65 (1990)


BindingDB Entry DOI: 10.7270/Q2JQ1006
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014953
PNG
(6-[2-(4,6-Dichloro-naphthalen-1-yl)-ethyl]-4-hydro...)
Show SMILES O[C@@H]1CC(CCc2ccc(Cl)c3cc(Cl)ccc23)OC(=O)C1
Show InChI InChI=1S/C17H16Cl2O3/c18-11-3-5-14-10(2-6-16(19)15(14)7-11)1-4-13-8-12(20)9-17(21)22-13/h2-3,5-7,12-13,20H,1,4,8-9H2/t12-,13?/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HMG-CoA reductase

J Med Chem 33: 758-65 (1990)


BindingDB Entry DOI: 10.7270/Q2JQ1006
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014951
PNG
(6-[2-(4-Bromo-naphthalen-1-yl)-ethyl]-4-hydroxy-te...)
Show SMILES O[C@@H]1CC(CCc2ccc(Br)c3ccccc23)OC(=O)C1
Show InChI InChI=1S/C17H17BrO3/c18-16-8-6-11(14-3-1-2-4-15(14)16)5-7-13-9-12(19)10-17(20)21-13/h1-4,6,8,12-13,19H,5,7,9-10H2/t12-,13?/m1/s1
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n/an/a 2.33E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HMG-CoA reductase

J Med Chem 33: 758-65 (1990)


BindingDB Entry DOI: 10.7270/Q2JQ1006
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50014952
PNG
(4-Hydroxy-6-(2-naphthalen-1-yl-ethyl)-tetrahydro-p...)
Show SMILES O[C@@H]1CC(CCc2cccc3ccccc23)OC(=O)C1
Show InChI InChI=1S/C17H18O3/c18-14-10-15(20-17(19)11-14)9-8-13-6-3-5-12-4-1-2-7-16(12)13/h1-7,14-15,18H,8-11H2/t14-,15?/m1/s1
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n/an/a 8.10E+4n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HMG-CoA reductase

J Med Chem 33: 758-65 (1990)


BindingDB Entry DOI: 10.7270/Q2JQ1006
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%