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PubMed code 1875344

Compile data set for download or QSAR
Found 9 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
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50009407
PNG
(But-3-enoic acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-...)
Show SMILES C[C@@H]1C[C@H](OC(=O)CC=C)[C@@H]2[C@@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C23H32O5/c1-4-5-21(25)28-20-11-14(2)10-16-7-6-15(3)19(23(16)20)9-8-18-12-17(24)13-22(26)27-18/h4,6-7,10,14-15,17-20,23-24H,1,5,8-9,11-13H2,2-3H3/t14-,15-,17+,18?,19-,20-,23-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against rat liver HMG-CoA reductase enzyme


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50009411
PNG
(6-{2-[8-(4-Fluoro-benzyloxy)-2,6-dimethyl-1,2,6,7,...)
Show SMILES C[C@@H]1C[C@H](OCc2ccc(F)cc2)[C@@H]2[C@@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C26H33FO4/c1-16-11-19-6-3-17(2)23(10-9-22-13-21(28)14-25(29)31-22)26(19)24(12-16)30-15-18-4-7-20(27)8-5-18/h3-8,11,16-17,21-24,26,28H,9-10,12-15H2,1-2H3/t16-,17-,21+,22?,23-,24-,26-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against rat liver HMG-CoA reductase enzyme


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50009413
PNG
(CHEMBL3085466 | Phenyl-acetic acid 8-[2-(4-hydroxy...)
Show SMILES C[C@@H]1C[C@H](OC(=O)Cc2ccccc2)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C27H34O5/c1-17-12-20-9-8-18(2)23(11-10-22-15-21(28)16-26(30)31-22)27(20)24(13-17)32-25(29)14-19-6-4-3-5-7-19/h3-9,12,17-18,21-24,27-28H,10-11,13-16H2,1-2H3/t17-,18-,21+,22+,23-,24-,27-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against rat liver HMG-CoA reductase enzyme


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50009414
PNG
(6-[2-(8-Benzyloxy-2,6-dimethyl-1,2,6,7,8,8a-hexahy...)
Show SMILES C[C@@H]1C[C@H](OCc2ccccc2)[C@@H]2[C@@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C26H34O4/c1-17-12-20-9-8-18(2)23(11-10-22-14-21(27)15-25(28)30-22)26(20)24(13-17)29-16-19-6-4-3-5-7-19/h3-9,12,17-18,21-24,26-27H,10-11,13-16H2,1-2H3/t17-,18-,21+,22?,23-,24-,26-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against rat liver HMG-CoA reductase enzyme


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50009409
PNG
(6-{2-[8-(4-Chloro-benzyloxy)-2,6-dimethyl-1,2,6,7,...)
Show SMILES C[C@@H]1C[C@H](OCc2ccc(Cl)cc2)[C@@H]2[C@@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C26H33ClO4/c1-16-11-19-6-3-17(2)23(10-9-22-13-21(28)14-25(29)31-22)26(19)24(12-16)30-15-18-4-7-20(27)8-5-18/h3-8,11,16-17,21-24,26,28H,9-10,12-15H2,1-2H3/t16-,17-,21+,22?,23-,24-,26-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against rat liver HMG-CoA reductase enzyme


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50009408
PNG
(Acetic acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran...)
Show SMILES C[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C21H30O5/c1-12-8-15-5-4-13(2)18(21(15)19(9-12)25-14(3)22)7-6-17-10-16(23)11-20(24)26-17/h4-5,8,12-13,16-19,21,23H,6-7,9-11H2,1-3H3/t12-,13-,16+,17?,18-,19-,21-/m0/s1
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n/an/a 269n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against rat liver HMG-CoA reductase enzyme


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50009415
PNG
(6-{2-[2,6-Dimethyl-8-(2-methyl-allyloxy)-1,2,6,7,8...)
Show SMILES C[C@@H]1C[C@H](OCC(C)=C)[C@@H]2[C@@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C23H34O4/c1-14(2)13-26-21-10-15(3)9-17-6-5-16(4)20(23(17)21)8-7-19-11-18(24)12-22(25)27-19/h5-6,9,15-16,18-21,23-24H,1,7-8,10-13H2,2-4H3/t15-,16-,18+,19?,20-,21-,23-/m0/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
In vitro inhibitory activity of the compound against rat liver HMG-CoA reductase enzyme


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50009410
PNG
(6-[2-(8-Allyloxy-2,6-dimethyl-1,2,6,7,8,8a-hexahyd...)
Show SMILES C[C@@H]1C[C@H](OCC=C)[C@@H]2[C@@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C22H32O4/c1-4-9-25-20-11-14(2)10-16-6-5-15(3)19(22(16)20)8-7-18-12-17(23)13-21(24)26-18/h4-6,10,14-15,17-20,22-23H,1,7-9,11-13H2,2-3H3/t14-,15-,17+,18?,19-,20-,22-/m0/s1
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n/an/a 370n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against rat liver HMG-CoA reductase enzyme


Citation and Details
More data for this
Ligand-Target Pair
HMG-CoA reductase


(Rattus norvegicus (rat))
BDBM50009412
PNG
(4-Hydroxy-6-[2-(8-methoxy-2,6-dimethyl-1,2,6,7,8,8...)
Show SMILES CO[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C20H30O4/c1-12-8-14-5-4-13(2)17(20(14)18(9-12)23-3)7-6-16-10-15(21)11-19(22)24-16/h4-5,8,12-13,15-18,20-21H,6-7,9-11H2,1-3H3/t12-,13-,15+,16?,17-,18-,20-/m0/s1
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n/an/a 2.81E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against rat liver HMG-CoA reductase enzyme


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