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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50038895   
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))
BDBM50368147
PNG
((+)-(3R,5S)-fluvastatin | (3R,5S)-fluvastatin | (3...)
Show SMILES CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12 |r|
Show InChI InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA


Bioorg Med Chem Lett 19: 4228-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.100
BindingDB Entry DOI: 10.7270/Q22F7PCK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 40n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA


Bioorg Med Chem Lett 19: 4228-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.100
BindingDB Entry DOI: 10.7270/Q22F7PCK
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50296079
PNG
(CHEMBL562679 | sodium(3R,5S,E)-7-(4'-fluoro-5-(3-p...)
Show SMILES CCC(CC)(c1ccccc1)c1ccc(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(c1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C30H33FO4/c1-3-30(4-2,23-8-6-5-7-9-23)24-14-10-21(13-17-26(32)19-27(33)20-29(34)35)28(18-24)22-11-15-25(31)16-12-22/h5-18,26-27,32-33H,3-4,19-20H2,1-2H3,(H,34,35)/p-1/b17-13+/t26-,27-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA


Bioorg Med Chem Lett 19: 4228-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.100
BindingDB Entry DOI: 10.7270/Q22F7PCK
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50296077
PNG
(CHEMBL560523 | sodium(3R,5S,E)-7-(2'-fluoro-5-(3-p...)
Show SMILES CCC(CC)(c1ccccc1)c1ccc(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(c1)-c1ccccc1F |r|
Show InChI InChI=1S/C30H33FO4/c1-3-30(4-2,22-10-6-5-7-11-22)23-16-14-21(15-17-24(32)19-25(33)20-29(34)35)27(18-23)26-12-8-9-13-28(26)31/h5-18,24-25,32-33H,3-4,19-20H2,1-2H3,(H,34,35)/p-1/b17-15+/t24-,25-/m1/s1
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n/an/a 820n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA


Bioorg Med Chem Lett 19: 4228-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.100
BindingDB Entry DOI: 10.7270/Q22F7PCK
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50296076
PNG
(CHEMBL560325 | sodium(3R,5S,E)-3,5-dihydroxy-7-(5-...)
Show SMILES CCC(CC)(c1ccccc1)c1ccc(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C30H34O4/c1-3-30(4-2,24-13-9-6-10-14-24)25-17-15-23(28(19-25)22-11-7-5-8-12-22)16-18-26(31)20-27(32)21-29(33)34/h5-19,26-27,31-32H,3-4,20-21H2,1-2H3,(H,33,34)/p-1/b18-16+/t26-,27-/m1/s1
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n/an/a 850n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA


Bioorg Med Chem Lett 19: 4228-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.100
BindingDB Entry DOI: 10.7270/Q22F7PCK
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50296078
PNG
(CHEMBL557852 | sodium(3R,5S,E)-7-(3'-fluoro-5-(3-p...)
Show SMILES CCC(CC)(c1ccccc1)c1ccc(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(c1)-c1cccc(F)c1 |r|
Show InChI InChI=1S/C30H33FO4/c1-3-30(4-2,23-10-6-5-7-11-23)24-15-13-21(14-16-26(32)19-27(33)20-29(34)35)28(18-24)22-9-8-12-25(31)17-22/h5-18,26-27,32-33H,3-4,19-20H2,1-2H3,(H,34,35)/p-1/b16-14+/t26-,27-/m1/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA


Bioorg Med Chem Lett 19: 4228-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.100
BindingDB Entry DOI: 10.7270/Q22F7PCK
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50296080
PNG
(CHEMBL551868 | sodium(3R,5S,E)-3,5-dihydroxy-7-(2-...)
Show SMILES CCC(CC)(c1ccccc1)c1ccc(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(c1)C(C)C |r|
Show InChI InChI=1S/C27H36O4/c1-5-27(6-2,21-10-8-7-9-11-21)22-14-12-20(25(16-22)19(3)4)13-15-23(28)17-24(29)18-26(30)31/h7-16,19,23-24,28-29H,5-6,17-18H2,1-4H3,(H,30,31)/p-1/b15-13+/t23-,24-/m1/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA


Bioorg Med Chem Lett 19: 4228-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.100
BindingDB Entry DOI: 10.7270/Q22F7PCK
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50296073
PNG
(CHEMBL562883 | sodium(3R,5S,E)-7-(4-(3-(4-fluoroph...)
Show SMILES CCC(CC)(c1ccc(F)cc1)c1ccc(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(c1)C(C)C |r|
Show InChI InChI=1S/C27H35FO4/c1-5-27(6-2,20-10-12-22(28)13-11-20)21-9-7-19(25(15-21)18(3)4)8-14-23(29)16-24(30)17-26(31)32/h7-15,18,23-24,29-30H,5-6,16-17H2,1-4H3,(H,31,32)/p-1/b14-8+/t23-,24-/m1/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA


Bioorg Med Chem Lett 19: 4228-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.100
BindingDB Entry DOI: 10.7270/Q22F7PCK
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50296075
PNG
(CHEMBL564931 | sodium(3R,5S,E)-7-(4-(3-(2-fluoroph...)
Show SMILES CCC(CC)(c1ccc(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(c1)C(C)C)c1ccccc1F |r|
Show InChI InChI=1S/C27H35FO4/c1-5-27(6-2,24-9-7-8-10-25(24)28)20-13-11-19(23(15-20)18(3)4)12-14-21(29)16-22(30)17-26(31)32/h7-15,18,21-22,29-30H,5-6,16-17H2,1-4H3,(H,31,32)/p-1/b14-12+/t21-,22-/m1/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA


Bioorg Med Chem Lett 19: 4228-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.100
BindingDB Entry DOI: 10.7270/Q22F7PCK
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50296073
PNG
(CHEMBL562883 | sodium(3R,5S,E)-7-(4-(3-(4-fluoroph...)
Show SMILES CCC(CC)(c1ccc(F)cc1)c1ccc(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(c1)C(C)C |r|
Show InChI InChI=1S/C27H35FO4/c1-5-27(6-2,20-10-12-22(28)13-11-20)21-9-7-19(25(15-21)18(3)4)8-14-23(29)16-24(30)17-26(31)32/h7-15,18,23-24,29-30H,5-6,16-17H2,1-4H3,(H,31,32)/p-1/b14-8+/t23-,24-/m1/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of rat HMG-CoA reductase using 3.7 MBq DL-[3-14C]HMG-CoA


Bioorg Med Chem Lett 19: 4228-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.100
BindingDB Entry DOI: 10.7270/Q22F7PCK
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50296074
PNG
(CHEMBL557036 | sodium(3R,5S,E)-7-(4-(3-(3-fluoroph...)
Show SMILES CCC(CC)(c1cccc(F)c1)c1ccc(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(c1)C(C)C |r|
Show InChI InChI=1S/C27H35FO4/c1-5-27(6-2,20-8-7-9-22(28)14-20)21-12-10-19(25(15-21)18(3)4)11-13-23(29)16-24(30)17-26(31)32/h7-15,18,23-24,29-30H,5-6,16-17H2,1-4H3,(H,31,32)/p-1/b13-11+/t23-,24-/m1/s1
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n/an/a 9.20E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of rat HMG-CoA reductase using 3.7 MBq DL-[3-14C]HMG-CoA


Bioorg Med Chem Lett 19: 4228-31 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.100
BindingDB Entry DOI: 10.7270/Q22F7PCK
More data for this
Ligand-Target Pair