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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 50039192   
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


(Schizosaccharomyces pombe)		BDBM50321274
PNG
(CHEMBL1163189 | Methyl 2-(5-hydroxy-2-methoxy-4-pr...)
Show SMILES CCCc1cc(OC)c(OCC(=O)OC)cc1O
Show InChI InChI=1S/C13H18O5/c1-4-5-9-6-11(16-2)12(7-10(9)14)18-8-13(15)17-3/h6-7,14H,4-5,8H2,1-3H3
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n/an/a 6.65E+4n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321279
PNG
(1-chloro-4,5-dimethoxy-2-(prop-1-enyl)benzene | CH...)
Show SMILES COc1cc(Cl)c(\C=C\C)cc1OC
Show InChI InChI=1S/C11H13ClO2/c1-4-5-8-6-10(13-2)11(14-3)7-9(8)12/h4-7H,1-3H3/b5-4+
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n/an/a 7.14E+4n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321262
PNG
((4-Allyl-2-methoxy-phenoxy)-acetic acid | 2-(4-all...)
Show SMILES COc1cc(CC=C)ccc1OCC(O)=O
Show InChI InChI=1S/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3,5-7H,1,4,8H2,2H3,(H,13,14)
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n/an/a 7.34E+4n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321276
PNG
(4,5-Dimethoxy-2-propylphenol | CHEMBL1163691)
Show SMILES CCCc1cc(OC)c(OC)cc1O
Show InChI InChI=1S/C11H16O3/c1-4-5-8-6-10(13-2)11(14-3)7-9(8)12/h6-7,12H,4-5H2,1-3H3
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n/an/a 7.36E+4n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321277
PNG
(2-Allyl-4,5-dimethoxyphenol | CHEMBL1163202)
Show SMILES COc1cc(O)c(CC=C)cc1OC
Show InChI InChI=1S/C11H14O3/c1-4-5-8-6-10(13-2)11(14-3)7-9(8)12/h4,6-7,12H,1,5H2,2-3H3
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n/an/a 7.88E+4n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321261
PNG
(1,2,4-trimethoxy-5-pentylbenzene | CHEMBL1163996)
Show SMILES CCCCCc1cc(OC)c(OC)cc1OC
Show InChI InChI=1S/C14H22O3/c1-5-6-7-8-11-9-13(16-3)14(17-4)10-12(11)15-2/h9-10H,5-8H2,1-4H3
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n/an/a 8.46E+4n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321267
PNG
(CHEMBL1163190 | methyl 2-(o-tolyloxy)acetate)
Show SMILES COC(=O)COc1ccccc1C
Show InChI InChI=1S/C10H12O3/c1-8-5-3-4-6-9(8)13-7-10(11)12-2/h3-6H,7H2,1-2H3
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n/an/a 9.13E+4n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321273
PNG
(CHEMBL1164144 | Methyl 2-(5-amino-2-methoxy-4-prop...)
Show SMILES CCCc1cc(OC)c(OCC(=O)OC)cc1N
Show InChI InChI=1S/C13H19NO4/c1-4-5-9-6-11(16-2)12(7-10(9)14)18-8-13(15)17-3/h6-7H,4-5,8,14H2,1-3H3
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n/an/a 9.29E+4n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50139181
PNG
((1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotet...)
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)[C@@H]12 |r,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 9.52E+4n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321266
PNG
(4-chloro-N-(2-(2-methoxy-4-(prop-1-enyl)phenoxy)et...)
Show SMILES COc1cc(\C=C\C)ccc1OCCNC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H20ClNO3/c1-3-4-14-5-10-17(18(13-14)23-2)24-12-11-21-19(22)15-6-8-16(20)9-7-15/h3-10,13H,11-12H2,1-2H3,(H,21,22)/b4-3+
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n/an/a 1.29E+5n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321275
PNG
(2-(2-Methoxy-5-nitro-4-propylphenoxy)acetic acid |...)
Show SMILES CCCc1cc(OC)c(OCC(O)=O)cc1[N+]([O-])=O
Show InChI InChI=1S/C12H15NO6/c1-3-4-8-5-10(18-2)11(19-7-12(14)15)6-9(8)13(16)17/h5-6H,3-4,7H2,1-2H3,(H,14,15)
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n/an/a 1.35E+5n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321264
PNG
(2-(4-allyl-2-methoxy-5-nitrophenoxy)acetic acid | ...)
Show SMILES COc1cc(CC=C)c(cc1OCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C12H13NO6/c1-3-4-8-5-10(18-2)11(19-7-12(14)15)6-9(8)13(16)17/h3,5-6H,1,4,7H2,2H3,(H,14,15)
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n/an/a 1.44E+5n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321259
PNG
(1-(2-amino-4,5-dimethoxyphenyl)propan-1-ol | CHEMB...)
Show SMILES CCC(O)c1cc(OC)c(OC)cc1N
Show InChI InChI=1S/C11H17NO3/c1-4-9(13)7-5-10(14-2)11(15-3)6-8(7)12/h5-6,9,13H,4,12H2,1-3H3
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n/an/a 1.53E+5n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321263
PNG
(CHEMBL1163917 | ethyl 2-(4-allyl-2-methoxyphenoxy)...)
Show SMILES CCOC(=O)COc1ccc(CC=C)cc1OC
Show InChI InChI=1S/C14H18O4/c1-4-6-11-7-8-12(13(9-11)16-3)18-10-14(15)17-5-2/h4,7-9H,1,5-6,10H2,2-3H3
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n/an/a 1.56E+5n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321278
PNG
(4,5-dimethoxy-2-(prop-1-enyl)aniline | CHEMBL11640...)
Show SMILES COc1cc(N)c(\C=C\C)cc1OC
Show InChI InChI=1S/C11H15NO2/c1-4-5-8-6-10(13-2)11(14-3)7-9(8)12/h4-7H,12H2,1-3H3/b5-4+
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n/an/a 1.67E+5n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321270
PNG
(CHEMBL1163910 | ethyl 2-(m-tolyloxy)acetate)
Show SMILES CCOC(=O)COc1cccc(C)c1
Show InChI InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3
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n/an/a 1.82E+5n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321272
PNG
(CHEMBL1163201 | methyl 2-(4-ethyl-2-nitrophenoxy)a...)
Show SMILES CCc1ccc(OCC(=O)OC)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C11H13NO5/c1-3-8-4-5-10(9(6-8)12(14)15)17-7-11(13)16-2/h4-6H,3,7H2,1-2H3
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n/an/a 1.97E+5n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321260
PNG
(1-butyl-2,4,5-trimethoxybenzene | CHEMBL1163196)
Show SMILES CCCCc1cc(OC)c(OC)cc1OC
Show InChI InChI=1S/C13H20O3/c1-5-6-7-10-8-12(15-3)13(16-4)9-11(10)14-2/h8-9H,5-7H2,1-4H3
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n/an/a 2.19E+5n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321265
PNG
(CHEMBL1164000 | N-(2-(4-allyl-2-methoxyphenoxy)eth...)
Show SMILES COc1cc(CC=C)ccc1OCCNC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H20ClNO3/c1-3-5-14-8-9-17(18(12-14)23-2)24-11-10-21-19(22)15-6-4-7-16(20)13-15/h3-4,6-9,12-13H,1,5,10-11H2,2H3,(H,21,22)
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n/an/a 2.39E+5n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321268
PNG
(CHEMBL1163834 | methyl 2-(2-ethylphenoxy)acetate)
Show SMILES CCc1ccccc1OCC(=O)OC
Show InChI InChI=1S/C11H14O3/c1-3-9-6-4-5-7-10(9)14-8-11(12)13-2/h4-7H,3,8H2,1-2H3
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n/an/a 5.06E+5n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321269
PNG
(CHEMBL1163835 | methyl 2-(4-ethylphenoxy)acetate)
Show SMILES CCc1ccc(OCC(=O)OC)cc1
Show InChI InChI=1S/C11H14O3/c1-3-9-4-6-10(7-5-9)14-8-11(12)13-2/h4-7H,3,8H2,1-2H3
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n/an/a 1.32E+6n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50321271
PNG
(CHEMBL1163911 | ethyl 2-(3-ethylphenoxy)acetate)
Show SMILES CCOC(=O)COc1cccc(CC)c1
Show InChI InChI=1S/C12H16O3/c1-3-10-6-5-7-11(8-10)15-9-12(13)14-4-2/h5-8H,3-4,9H2,1-2H3
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n/an/a 1.62E+6n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Schizosaccharomyces pombe)		BDBM50240783
PNG
(1,2,4-Trimethoxy-5-propenyl-benzene | 17-(1,5-Dime...)
Show SMILES COc1cc(OC)c(\C=C\C)cc1OC
Show InChI InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+
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MCE
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UniChem

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Article
PubMed
n/an/a 2.49E+6n/an/an/an/an/an/a



Instituto Polit£cnico Nacional (IPN)

Curated by ChEMBL


Assay Description
Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry

Bioorg Med Chem 18: 4238-48 (2010)


Article DOI: 10.1016/j.bmc.2010.04.096
BindingDB Entry DOI: 10.7270/Q2KW5H0Z
More data for this
Ligand-Target Pair