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PubMed code 1875346

Compile data set for download or QSAR
Found 17 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))
BDBM50009426
PNG
(2,2-Dimethyl-butyric acid 4-benzylcarbamoyloxy-8-[...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](OC(=O)NCc2ccccc2)[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C33H49NO7/c1-6-33(4,5)31(37)40-27-16-21(3)30(41-32(38)34-19-22-10-8-7-9-11-22)26-14-12-20(2)25(29(26)27)15-13-24-17-23(35)18-28(36)39-24/h7-11,20-21,23-27,29-30,35H,6,12-19H2,1-5H3,(H,34,38)/t20-,21+,23+,24?,25-,26+,27-,29?,30+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50009429
PNG
(2,2-Dimethyl-butyric acid 4-(diphenyl-phosphinoylo...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](OP(=O)(c2ccccc2)c2ccccc2)[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C37H51O7P/c1-6-37(4,5)36(40)43-32-21-25(3)35(44-45(41,28-13-9-7-10-14-28)29-15-11-8-12-16-29)31-19-17-24(2)30(34(31)32)20-18-27-22-26(38)23-33(39)42-27/h7-16,24-27,30-32,34-35,38H,6,17-23H2,1-5H3/t24-,25+,26+,27?,30-,31+,32-,34?,35+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50406549
PNG
(CHEMBL2115196)
Show SMILES CCC(C)(C)C(=O)O[C@H]1CC(C)(CSc2ccccc2)O[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12
Show InChI InChI=1S/C31H46O6S/c1-6-30(3,4)29(34)36-26-18-31(5,19-38-23-10-8-7-9-11-23)37-25-15-12-20(2)24(28(25)26)14-13-22-16-21(32)17-27(33)35-22/h7-11,20-22,24-26,28,32H,6,12-19H2,1-5H3/t20-,21+,22?,24-,25+,26-,28+,31?/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50009423
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@@H](OCCc2ccccc2)[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C33H50O6/c1-6-33(4,5)32(36)39-28-18-22(3)31(37-17-16-23-10-8-7-9-11-23)27-14-12-21(2)26(30(27)28)15-13-25-19-24(34)20-29(35)38-25/h7-11,21-22,24-28,30-31,34H,6,12-20H2,1-5H3/t21-,22+,24+,25?,26-,27+,28-,30?,31+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50406550
PNG
(CHEMBL2114188)
Show SMILES CCC(C)(C)C(=O)O[C@H]1CC(C)(CSc2ccccc2)O[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@H]12
Show InChI InChI=1S/C31H46O6S/c1-6-30(3,4)29(34)36-26-18-31(5,19-38-23-10-8-7-9-11-23)37-25-15-12-20(2)24(28(25)26)14-13-22-16-21(32)17-27(33)35-22/h7-11,20-22,24-26,28,32H,6,12-19H2,1-5H3/t20-,21+,22?,24-,25+,26-,28-,31?/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
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](CCC3C[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 12.1n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50009420
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)CC2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C25H42O5/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/h15-21,23,26H,6-14H2,1-5H3/t15-,16-,17?,18+,19?,20-,21-,23?/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50009422
PNG
(2,2-Dimethyl-butyric acid 4-dibenzylcarbamoyloxy-8...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](OC(=O)N(Cc2ccccc2)Cc2ccccc2)[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C40H55NO7/c1-6-40(4,5)38(44)47-34-21-27(3)37(33-19-17-26(2)32(36(33)34)20-18-31-22-30(42)23-35(43)46-31)48-39(45)41(24-28-13-9-7-10-14-28)25-29-15-11-8-12-16-29/h7-16,26-27,30-34,36-37,42H,6,17-25H2,1-5H3/t26-,27+,30+,31?,32-,33+,34-,36?,37+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
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](CCC3C[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 Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50009427
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(=O)[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C25H40O6/c1-6-25(4,5)24(29)31-20-11-15(3)23(28)19-9-7-14(2)18(22(19)20)10-8-17-12-16(26)13-21(27)30-17/h14-20,22,26H,6-13H2,1-5H3/t14-,15+,16+,17?,18-,19+,20-,22?/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50009418
PNG
(2,2-Dimethyl-butyric acid 5-[2-(4-hydroxy-6-oxo-te...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1CC(C)(C)O[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C25H42O6/c1-7-24(3,4)23(28)30-20-14-25(5,6)31-19-11-8-15(2)18(22(19)20)10-9-17-12-16(26)13-21(27)29-17/h15-20,22,26H,7-14H2,1-6H3/t15-,16+,17?,18-,19+,20-,22?/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50009417
PNG
(2,2-Dimethyl-butyric acid 4-hydroxy-8-[2-(4-hydrox...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C25H42O6/c1-6-25(4,5)24(29)31-20-11-15(3)23(28)19-9-7-14(2)18(22(19)20)10-8-17-12-16(26)13-21(27)30-17/h14-20,22-23,26,28H,6-13H2,1-5H3/t14-,15+,16+,17?,18-,19+,20-,22?,23+/m0/s1
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n/an/a 40.8n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50009419
PNG
(2,2-Dimethyl-butyric acid 4-hydroxy-8-[2-(4-hydrox...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@@H](O)[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C25H42O6/c1-6-25(4,5)24(29)31-20-11-15(3)23(28)19-9-7-14(2)18(22(19)20)10-8-17-12-16(26)13-21(27)30-17/h14-20,22-23,26,28H,6-13H2,1-5H3/t14-,15-,16+,17?,18-,19+,20-,22?,23+/m0/s1
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n/an/a 48.6n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50009425
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(=O)[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C25H40O6/c1-6-25(4,5)24(29)31-20-11-15(3)23(28)19-9-7-14(2)18(22(19)20)10-8-17-12-16(26)13-21(27)30-17/h14-20,22,26H,6-13H2,1-5H3/t14-,15-,16+,17?,18-,19+,20-,22?/m0/s1
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n/an/a 59n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50009424
PNG
(2,2-Dimethyl-butyric acid 4-hydroxy-8-[2-(4-hydrox...)
Show SMILES CCC(C)(C)C(=O)O[C@H]1C[C@H](C)[C@H](O)[C@@H]2CC[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)C12
Show InChI InChI=1S/C25H42O6/c1-6-25(4,5)24(29)31-20-11-15(3)23(28)19-9-7-14(2)18(22(19)20)10-8-17-12-16(26)13-21(27)30-17/h14-20,22-23,26,28H,6-13H2,1-5H3/t14-,15-,16+,17?,18-,19+,20-,22?,23-/m0/s1
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n/an/a 289n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50009421
PNG
(2,2-Dimethyl-butyric acid 1-(2-{2-[4-(tert-butyl-d...)
Show SMILES CCC(C)(C)C(=O)O[C@@H](CC(C)=C)C1[C@H](O)CC[C@H](C)[C@@H]1CCC1C[C@H](CC(=O)O1)O[Si](C)(C)C(C)(C)C
Show InChI InChI=1S/C31H56O6Si/c1-12-31(8,9)29(34)36-26(17-20(2)3)28-24(21(4)13-16-25(28)32)15-14-22-18-23(19-27(33)35-22)37-38(10,11)30(5,6)7/h21-26,28,32H,2,12-19H2,1,3-11H3/t21-,22?,23+,24-,25+,26-,28?/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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


(Rattus norvegicus (rat))
BDBM50009428
PNG
(2,2-Dimethyl-butyric acid 4-hydroxy-1-{6-hydroxy-2...)
Show SMILES CCC(C)(C)C(=O)O[C@@H](C[C@@H](C)CO)C1[C@H](O)CC[C@H](C)[C@@H]1CCC1C[C@@H](O)CC(=O)O1
Show InChI InChI=1S/C25H44O7/c1-6-25(4,5)24(30)32-21(11-15(2)14-26)23-19(16(3)7-10-20(23)28)9-8-18-12-17(27)13-22(29)31-18/h15-21,23,26-28H,6-14H2,1-5H3/t15-,16+,17-,18?,19+,20-,21+,23?/m1/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit solubilized, partially purified, rat liver HMG-CoA reductase


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