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Compile Data Set for Download or QSAR

Found 13 hits of ph data with Target = '3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)'   
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 (HMG-CoA)


(Homo sapiens (Human))
BDBM34168
PNG
(LOVASTATIN | MLS000069585 | SMR000058779 | US91151...)
Show SMILES CC[C@H](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
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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US Patent
n/an/a 29.5n/an/an/an/a7.4n/a



Academia Sinica; National Taiwan University

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9115116 (2015)


BindingDB Entry DOI: 10.7270/Q2X34W7F
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM175097
PNG
(US9115116, 6a)
Show SMILES C[C@@H]1C[C@H](OC(=O)Nc2ccc(cc2)C#C)[C@@H]2[C@@H](CC[C@@H]3C[C@H](CC(=O)O3)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C34H47NO5Si/c1-9-24-11-14-26(15-12-24)35-33(37)39-30-19-22(2)18-25-13-10-23(3)29(32(25)30)17-16-27-20-28(21-31(36)38-27)40-41(7,8)34(4,5)6/h1,10-15,18,22-23,27-30,32H,16-17,19-21H2,2-8H3,(H,35,37)/t22-,23-,27+,28+,29-,30-,32-/m0/s1
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US Patent
n/an/a 36.5n/an/an/an/a7.4n/a



Academia Sinica; National Taiwan University

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9115116 (2015)


BindingDB Entry DOI: 10.7270/Q2X34W7F
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM175098
PNG
(US9115116, 6b)
Show SMILES C[C@@H]1C[C@H](OC(=O)NCc2ccc(cc2)C#C)[C@@H]2[C@@H](CC[C@@H]3C[C@H](CC(=O)O3)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C35H49NO5Si/c1-9-25-11-13-26(14-12-25)22-36-34(38)40-31-19-23(2)18-27-15-10-24(3)30(33(27)31)17-16-28-20-29(21-32(37)39-28)41-42(7,8)35(4,5)6/h1,10-15,18,23-24,28-31,33H,16-17,19-22H2,2-8H3,(H,36,38)/t23-,24-,28+,29+,30-,31-,33-/m0/s1
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n/an/a 53.8n/an/an/an/a7.4n/a



Academia Sinica; National Taiwan University

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9115116 (2015)


BindingDB Entry DOI: 10.7270/Q2X34W7F
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50432564
PNG
(CHEMBL2347010 | US9115116, 8a)
Show SMILES C[C@@H]1C[C@H](OC(=O)Nc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@H]2[C@@H](CC[C@@H]3C[C@H](CC(=O)O3)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C41H61N5O7Si/c1-27-22-30-14-13-28(2)34(20-19-32-24-33(25-38(48)51-32)53-54(6,7)41(3,4)5)39(30)36(23-27)52-40(49)42-31-17-15-29(16-18-31)35-26-46(45-43-35)21-11-9-8-10-12-37(47)44-50/h13-18,22,26-28,32-34,36,39,50H,8-12,19-21,23-25H2,1-7H3,(H,42,49)(H,44,47)/t27-,28-,32+,33+,34-,36-,39-/m0/s1
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n/an/a 36.5n/an/an/an/a7.4n/a



Academia Sinica; National Taiwan University

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9115116 (2015)


BindingDB Entry DOI: 10.7270/Q2X34W7F
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50432563
PNG
(CHEMBL2347011 | US9115116, 8b)
Show SMILES C[C@@H]1C[C@H](OC(=O)NCc2ccc(cc2)-c2cn(CCCCCCC(=O)NO)nn2)[C@@H]2[C@@H](CC[C@@H]3C[C@H](CC(=O)O3)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C42H63N5O7Si/c1-28-22-32-16-13-29(2)35(20-19-33-24-34(25-39(49)52-33)54-55(6,7)42(3,4)5)40(32)37(23-28)53-41(50)43-26-30-14-17-31(18-15-30)36-27-47(46-44-36)21-11-9-8-10-12-38(48)45-51/h13-18,22,27-29,33-35,37,40,51H,8-12,19-21,23-26H2,1-7H3,(H,43,50)(H,45,48)/t28-,29-,33+,34+,35-,37-,40-/m0/s1
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n/an/a 53.8n/an/an/an/a7.4n/a



Academia Sinica; National Taiwan University

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9115116 (2015)


BindingDB Entry DOI: 10.7270/Q2X34W7F
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50432562
PNG
(CHEMBL2347005 | US9115116, 12a)
Show SMILES C[C@@H]1C[C@H](OC(=O)NCCCCCCC(=O)NO)[C@@H]2[C@@H](CC[C@@H]3C[C@H](CC(=O)O3)O[Si](C)(C)C(C)(C)C)[C@@H](C)C=CC2=C1
Show InChI InChI=1S/C33H56N2O7Si/c1-22-18-24-14-13-23(2)27(16-15-25-20-26(21-30(37)40-25)42-43(6,7)33(3,4)5)31(24)28(19-22)41-32(38)34-17-11-9-8-10-12-29(36)35-39/h13-14,18,22-23,25-28,31,39H,8-12,15-17,19-21H2,1-7H3,(H,34,38)(H,35,36)/t22-,23-,25+,26+,27-,28-,31-/m0/s1
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n/an/a 54.1n/an/an/an/a7.4n/a



Academia Sinica; National Taiwan University

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9115116 (2015)


BindingDB Entry DOI: 10.7270/Q2X34W7F
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50432558
PNG
(CHEMBL2347009 | US9353061, Rosuva-HA (7))
Show SMILES CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(=O)NO)N(C)S(C)(=O)=O
Show InChI InChI=1S/C22H29FN4O6S/c1-13(2)20-18(10-9-16(28)11-17(29)12-19(30)26-31)21(14-5-7-15(23)8-6-14)25-22(24-20)27(3)34(4,32)33/h5-10,13,16-17,28-29,31H,11-12H2,1-4H3,(H,26,30)/b10-9+/t16-,17-/m1/s1
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n/an/a 43.7n/an/an/an/a7.4n/a



ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM34168
PNG
(LOVASTATIN | MLS000069585 | SMR000058779 | US91151...)
Show SMILES CC[C@H](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
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 29.5n/an/an/an/a7.4n/a



ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM22164
PNG
((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylca...)
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1
Show InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
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US Patent
n/an/a 11.6n/an/an/an/a7.4n/a



ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM233547
PNG
(US9353061, Lova-HA (1))
Show SMILES CCC(C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@@H]12
Show InChI InChI=1S/C24H39NO6/c1-5-15(3)24(29)31-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(26)12-19(27)13-22(28)25-30/h6-7,10,14-16,18-21,23,26-27,30H,5,8-9,11-13H2,1-4H3,(H,25,28)/t14-,15?,16-,18+,19+,20-,21?,23-/m0/s1
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n/an/a 16.8n/an/an/an/a7.4n/a



ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50432560
PNG
(CHEMBL2347007 | US9353061, Simva-HA (2))
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](O)C[C@@H](O)CC(=O)NO)[C@@H]12
Show InChI InChI=1S/C25H41NO6/c1-6-25(4,5)24(30)32-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(27)13-19(28)14-22(29)26-31/h7-8,11,15-16,18-21,23,27-28,31H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
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n/an/a 11.4n/an/an/an/a7.4n/a



ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM50432559
PNG
(CHEMBL2347008 | US9353061, Atorva-HA (5))
Show SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO)-c1ccccc1
Show InChI InChI=1S/C33H36FN3O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)37(31)18-17-26(38)19-27(39)20-28(40)36-42/h3-16,21,26-27,38-39,42H,17-20H2,1-2H3,(H,35,41)(H,36,40)/t26-,27-/m1/s1
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n/an/a 9.20n/an/an/an/a7.4n/a



ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMG-CoA)


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a>1.00E+4n/an/an/an/a7.4n/a



ACADEMIA SINICA; NATIONAL TAIWAN UNIVERSITY

US Patent


Assay Description
The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 μg total cell lys...


US Patent US9353061 (2016)


BindingDB Entry DOI: 10.7270/Q2C24V9M
More data for this
Ligand-Target Pair