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PubMed code 3973903

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))		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 |r,c:12,t:10|
Show InChI InChI=1S/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-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HMG CoA reductase

J Med Chem 28: 347-58 (1985)


BindingDB Entry DOI: 10.7270/Q2VM4B8T
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50024971
PNG
(6-Fluoren-9-ylidenemethyl-4-hydroxy-tetrahydro-pyr...)
Show SMILES [#8]-[#6@@H]-1-[#6]-[#6@H](-[#8]-[#6](=O)-[#6]-1)\[#6]=[#6]-1/c2ccccc2-c2ccccc-12
Show InChI InChI=1S/C19H16O3/c20-12-9-13(22-19(21)10-12)11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,11-13,20H,9-10H2/t12-,13+/m1/s1
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n/an/a 890n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HMG CoA reductase

J Med Chem 28: 347-58 (1985)


BindingDB Entry DOI: 10.7270/Q2VM4B8T
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50026324
PNG
(6-Dibenzo[a,d]cyclohepten-5-ylidenemethyl-4-hydrox...)
Show SMILES [#8]-[#6@@H]-1-[#6]-[#6@H](-[#8]-[#6](=O)-[#6]-1)\[#6]=[#6]-1/c2ccccc2-[#6]=[#6]-c2ccccc-12 |c:18|
Show InChI InChI=1S/C21H18O3/c22-16-11-17(24-21(23)12-16)13-20-18-7-3-1-5-14(18)9-10-15-6-2-4-8-19(15)20/h1-10,13,16-17,22H,11-12H2/t16-,17+/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HMG CoA reductase

J Med Chem 28: 347-58 (1985)


BindingDB Entry DOI: 10.7270/Q2VM4B8T
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50026319
PNG
(4-Hydroxy-6-(2-phenanthren-4-yl-vinyl)-tetrahydro-...)
Show SMILES O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1cccc2ccc3ccccc3c12
Show InChI InChI=1S/C21H18O3/c22-17-12-18(24-20(23)13-17)11-10-16-6-3-5-15-9-8-14-4-1-2-7-19(14)21(15)16/h1-11,17-18,22H,12-13H2/b11-10+/t17-,18-/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HMG CoA reductase

J Med Chem 28: 347-58 (1985)


BindingDB Entry DOI: 10.7270/Q2VM4B8T
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50026320
PNG
(6-[2-(2,4-Dichloro-phenyl)-ethyl]-4-hydroxy-tetrah...)
Show SMILES O[C@@H]1C[C@@H](CCc2ccc(Cl)cc2Cl)OC(=O)C1
Show InChI InChI=1S/C13H14Cl2O3/c14-9-3-1-8(12(15)5-9)2-4-11-6-10(16)7-13(17)18-11/h1,3,5,10-11,16H,2,4,6-7H2/t10-,11-/m1/s1
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n/an/a 1.52E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HMG CoA reductase

J Med Chem 28: 347-58 (1985)


BindingDB Entry DOI: 10.7270/Q2VM4B8T
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50026321
PNG
(6-[2-(2,4-Dichloro-phenyl)-ethyl]-4-hydroxy-4-meth...)
Show SMILES C[C@@]1(O)C[C@@H](CCc2ccc(Cl)cc2Cl)OC(=O)C1
Show InChI InChI=1S/C14H16Cl2O3/c1-14(18)7-11(19-13(17)8-14)5-3-9-2-4-10(15)6-12(9)16/h2,4,6,11,18H,3,5,7-8H2,1H3/t11-,14-/m1/s1
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n/an/a 1.98E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HMG CoA reductase

J Med Chem 28: 347-58 (1985)


BindingDB Entry DOI: 10.7270/Q2VM4B8T
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50026322
PNG
(6-[2-(2,4-Dichloro-phenyl)-vinyl]-4-hydroxy-4-meth...)
Show SMILES C[C@@]1(O)C[C@H](OC(=O)C1)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H14Cl2O3/c1-14(18)7-11(19-13(17)8-14)5-3-9-2-4-10(15)6-12(9)16/h2-6,11,18H,7-8H2,1H3/b5-3+/t11-,14-/m1/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HMG CoA reductase

J Med Chem 28: 347-58 (1985)


BindingDB Entry DOI: 10.7270/Q2VM4B8T
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50026112
PNG
(6-[2-(2,4-Dichloro-phenyl)-vinyl]-4-hydroxy-tetrah...)
Show SMILES O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C13H12Cl2O3/c14-9-3-1-8(12(15)5-9)2-4-11-6-10(16)7-13(17)18-11/h1-5,10-11,16H,6-7H2/b4-2+/t10-,11-/m1/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HMG CoA reductase

J Med Chem 28: 347-58 (1985)


BindingDB Entry DOI: 10.7270/Q2VM4B8T
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50026112
PNG
(6-[2-(2,4-Dichloro-phenyl)-vinyl]-4-hydroxy-tetrah...)
Show SMILES O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C13H12Cl2O3/c14-9-3-1-8(12(15)5-9)2-4-11-6-10(16)7-13(17)18-11/h1-5,10-11,16H,6-7H2/b4-2+/t10-,11-/m1/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of chicken liver

J Med Chem 28: 347-58 (1985)


BindingDB Entry DOI: 10.7270/Q2VM4B8T
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50026325
PNG
(6-[2-(Decahydro-naphthalen-2-yl)-ethyl]-4-hydroxy-...)
Show SMILES O[C@@H]1CC(CC[C@@H]2CC[C@H]3CCCC[C@@H]3C2)OC(=O)C1
Show InChI InChI=1S/C17H28O3/c18-15-10-16(20-17(19)11-15)8-6-12-5-7-13-3-1-2-4-14(13)9-12/h12-16,18H,1-11H2/t12-,13+,14+,15+,16?/m0/s1
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n/an/a 9.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HMG CoA reductase

J Med Chem 28: 347-58 (1985)


BindingDB Entry DOI: 10.7270/Q2VM4B8T
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50026323
PNG
(6-[2-(Decahydro-naphthalen-1-yl)-ethyl]-4-hydroxy-...)
Show SMILES O[C@@H]1C[C@@H](CC[C@@H]2CCC[C@@H]3CCCC[C@H]23)OC(=O)C1
Show InChI InChI=1S/C17H28O3/c18-14-10-15(20-17(19)11-14)9-8-13-6-3-5-12-4-1-2-7-16(12)13/h12-16,18H,1-11H2/t12-,13-,14+,15+,16-/m0/s1
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n/an/a 1.07E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HMG CoA reductase

J Med Chem 28: 347-58 (1985)


BindingDB Entry DOI: 10.7270/Q2VM4B8T
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 1.29E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HMG CoA reductase

J Med Chem 28: 347-58 (1985)


BindingDB Entry DOI: 10.7270/Q2VM4B8T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%