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Compile Data Set for Download or QSAR

Found 27 hits with Last Name = 'baringhaus' and Initial = 'k'   
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))
BDBM50004774
PNG
((S)-2-Methyl-butyric acid (1S,3R,7S,8S,8aR)-8-[2-(...)
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)[C@@H]12 |c:13,t:11|
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 7n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Tested for inhibition of rat liver microsomal HMG-CoA reductase


J Med Chem 37: 3240-6 (1994)


BindingDB Entry DOI: 10.7270/Q25H7F9D
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142068
PNG
(US8933024, 46)
Show SMILES CC(C)C(NC(=O)n1sc2ncccc2c1=O)c1ccc2OCCCOc2c1
Show InChI InChI=1S/C20H21N3O4S/c1-12(2)17(13-6-7-15-16(11-13)27-10-4-9-26-15)22-20(25)23-19(24)14-5-3-8-21-18(14)28-23/h3,5-8,11-12,17H,4,9-10H2,1-2H3,(H,22,25)
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n/an/a 28n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142060
PNG
(US8933024, 4)
Show SMILES COc1cc(cc(CO)c1OC)C(C)NC(=O)n1sc2ncccc2c1=O
Show InChI InChI=1S/C18H19N3O5S/c1-10(11-7-12(9-22)15(26-3)14(8-11)25-2)20-18(24)21-17(23)13-5-4-6-19-16(13)27-21/h4-8,10,22H,9H2,1-3H3,(H,20,24)
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Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142062
PNG
(US8933024, 18)
Show SMILES O=C(NCc1ccccc1)n1sc2ncccc2c1=O
Show InChI InChI=1S/C14H11N3O2S/c18-13-11-7-4-8-15-12(11)20-17(13)14(19)16-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,19)
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n/an/a 69n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142080
PNG
(US8933024, 161)
Show SMILES COCCOc1ccc(cc1OC)[C@@H](C)NC(=O)n1sc2ncccc2c1=O |r|
Show InChI InChI=1S/C19H21N3O5S/c1-12(13-6-7-15(16(11-13)26-3)27-10-9-25-2)21-19(24)22-18(23)14-5-4-8-20-17(14)28-22/h4-8,11-12H,9-10H2,1-3H3,(H,21,24)/t12-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142076
PNG
(US8933024, 130)
Show SMILES CN(C)Cc1ccc(CNC(=O)n2sc3ncccc3c2=O)cc1
Show InChI InChI=1S/C17H18N4O2S/c1-20(2)11-13-7-5-12(6-8-13)10-19-17(23)21-16(22)14-4-3-9-18-15(14)24-21/h3-9H,10-11H2,1-2H3,(H,19,23)
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Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142063
PNG
(US8933024, 28)
Show SMILES COc1ccc(OC)c(CNC(=O)n2sc3ncccc3c2=O)c1
Show InChI InChI=1S/C16H15N3O4S/c1-22-11-5-6-13(23-2)10(8-11)9-18-16(21)19-15(20)12-4-3-7-17-14(12)24-19/h3-8H,9H2,1-2H3,(H,18,21)
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n/an/a 107n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142070
PNG
(US8933024, 55)
Show SMILES CSc1ccc(CNC(=O)n2sc3ncccc3c2=O)cc1
Show InChI InChI=1S/C15H13N3O2S2/c1-21-11-6-4-10(5-7-11)9-17-15(20)18-14(19)12-3-2-8-16-13(12)22-18/h2-8H,9H2,1H3,(H,17,20)
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n/an/a 116n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142067
PNG
(US8933024, 39)
Show SMILES Cc1cccc(C)c1CNC(=O)n1sc2ncccc2c1=O
Show InChI InChI=1S/C16H15N3O2S/c1-10-5-3-6-11(2)13(10)9-18-16(21)19-15(20)12-7-4-8-17-14(12)22-19/h3-8H,9H2,1-2H3,(H,18,21)
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Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142069
PNG
(US8933024, 50)
Show SMILES FC(F)Oc1ccccc1CNC(=O)n1sc2ncccc2c1=O
Show InChI InChI=1S/C15H11F2N3O3S/c16-14(17)23-11-6-2-1-4-9(11)8-19-15(22)20-13(21)10-5-3-7-18-12(10)24-20/h1-7,14H,8H2,(H,19,22)
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n/an/a 138n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142065
PNG
(US8933024, 37)
Show SMILES COc1ccc(cc1OC)C(C)NC(=O)n1sc2ncccc2c1=O
Show InChI InChI=1S/C17H17N3O4S/c1-10(11-6-7-13(23-2)14(9-11)24-3)19-17(22)20-16(21)12-5-4-8-18-15(12)25-20/h4-10H,1-3H3,(H,19,22)
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n/an/a 148n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142066
PNG
(US8933024, 38)
Show SMILES COc1cccc(CNC(=O)n2sc3ncccc3c2=O)c1
Show InChI InChI=1S/C15H13N3O3S/c1-21-11-5-2-4-10(8-11)9-17-15(20)18-14(19)12-6-3-7-16-13(12)22-18/h2-8H,9H2,1H3,(H,17,20)
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n/an/a 182n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142061
PNG
(US8933024, 5)
Show SMILES CC(NC(=O)n1sc2ncccc2c1=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C17H15N3O4S/c1-10(11-4-5-13-14(9-11)24-8-7-23-13)19-17(22)20-16(21)12-3-2-6-18-15(12)25-20/h2-6,9-10H,7-8H2,1H3,(H,19,22)
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n/an/a 200n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50037255
PNG
((S)-2-Methyl-butyric acid (3R,5R,8R,9S,10S,12S,13R...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CCC(CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
Show InChI InChI=1S/C31H50O6/c1-5-18(2)29(35)37-27-17-26-24(10-7-20-14-21(32)12-13-30(20,26)3)25-11-8-19(31(25,27)4)6-9-23-15-22(33)16-28(34)36-23/h18-27,32-33H,5-17H2,1-4H3/t18-,19?,20+,21+,22+,23+,24-,25-,26-,27-,30-,31+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Tested for inhibition of rat liver microsomal HMG-CoA reductase


J Med Chem 37: 3240-6 (1994)


BindingDB Entry DOI: 10.7270/Q25H7F9D
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142072
PNG
(US8933024, 114)
Show SMILES COCCOc1ccc(CNC(=O)n2sc3ncccc3c2=O)cn1
Show InChI InChI=1S/C16H16N4O4S/c1-23-7-8-24-13-5-4-11(9-18-13)10-19-16(22)20-15(21)12-3-2-6-17-14(12)25-20/h2-6,9H,7-8,10H2,1H3,(H,19,22)
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n/an/a 216n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142075
PNG
(US8933024, 129)
Show SMILES CCOc1ccc(CNC(=O)n2sc3ncccc3c2=O)cc1OC
Show InChI InChI=1S/C17H17N3O4S/c1-3-24-13-7-6-11(9-14(13)23-2)10-19-17(22)20-16(21)12-5-4-8-18-15(12)25-20/h4-9H,3,10H2,1-2H3,(H,19,22)
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n/an/a 230n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142071
PNG
(US8933024, 59)
Show SMILES CSc1cccc(CNC(=O)n2sc3ncccc3c2=O)c1
Show InChI InChI=1S/C15H13N3O2S2/c1-21-11-5-2-4-10(8-11)9-17-15(20)18-14(19)12-6-3-7-16-13(12)22-18/h2-8H,9H2,1H3,(H,17,20)
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n/an/a 264n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142077
PNG
(US8933024, 134)
Show SMILES CC(NC(=O)n1sc2ncccc2c1=O)c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C19H20N4O3S/c1-13(14-4-6-15(7-5-14)22-9-11-26-12-10-22)21-19(25)23-18(24)16-3-2-8-20-17(16)27-23/h2-8,13H,9-12H2,1H3,(H,21,25)
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n/an/a 391n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142078
PNG
(US8933024, 142)
Show SMILES COCCN1CCC(CNC(=O)n2sc3ncccc3c2=O)CC1
Show InChI InChI=1S/C16H22N4O3S/c1-23-10-9-19-7-4-12(5-8-19)11-18-16(22)20-15(21)13-3-2-6-17-14(13)24-20/h2-3,6,12H,4-5,7-11H2,1H3,(H,18,22)
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n/an/a 517n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50037257
PNG
((S)-2-Methyl-butyric acid (3R,5R,8R,9S,10S,12S,13R...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CCC([C@H](C)C[C@@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
Show InChI InChI=1S/C32H52O6/c1-6-18(2)30(36)38-28-17-27-24(8-7-20-14-21(33)11-12-31(20,27)4)26-10-9-25(32(26,28)5)19(3)13-23-15-22(34)16-29(35)37-23/h18-28,33-34H,6-17H2,1-5H3/t18-,19+,20+,21+,22+,23+,24-,25?,26-,27-,28-,31-,32+/m0/s1
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n/an/a 650n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Tested for inhibition of rat liver microsomal HMG-CoA reductase


J Med Chem 37: 3240-6 (1994)


BindingDB Entry DOI: 10.7270/Q25H7F9D
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142059
PNG
(US8933024, 3)
Show SMILES COc1cc(CNC(=O)n2sc3ncccc3c2=O)cc(OC)c1OC
Show InChI InChI=1S/C17H17N3O5S/c1-23-12-7-10(8-13(24-2)14(12)25-3)9-19-17(22)20-16(21)11-5-4-6-18-15(11)26-20/h4-8H,9H2,1-3H3,(H,19,22)
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n/an/a 926n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50037254
PNG
((S)-2-Methyl-butyric acid (3R,5R,8R,9S,10S,12S,13R...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CCC(CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
Show InChI InChI=1S/C31H50O6/c1-5-18(2)29(35)37-27-17-26-24(10-7-20-14-21(32)12-13-30(20,26)3)25-11-8-19(31(25,27)4)6-9-23-15-22(33)16-28(34)36-23/h18-27,32-33H,5-17H2,1-4H3/t18-,19?,20+,21+,22+,23-,24-,25-,26-,27-,30-,31+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Tested for inhibition of rat liver microsomal HMG-CoA reductase


J Med Chem 37: 3240-6 (1994)


BindingDB Entry DOI: 10.7270/Q25H7F9D
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142073
PNG
(US8933024, 115)
Show SMILES COc1cc(CNC(=O)n2sc3ncccc3c2=O)ccc1OCCN(C)C
Show InChI InChI=1S/C19H22N4O4S/c1-22(2)9-10-27-15-7-6-13(11-16(15)26-3)12-21-19(25)23-18(24)14-5-4-8-20-17(14)28-23/h4-8,11H,9-10,12H2,1-3H3,(H,21,25)
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n/an/a 1.38E+3n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142079
PNG
(US8933024, 156)
Show SMILES Cc1ccccc1CNC(=O)n1sc2ncccc2c1=O
Show InChI InChI=1S/C15H13N3O2S/c1-10-5-2-3-6-11(10)9-17-15(20)18-14(19)12-7-4-8-16-13(12)21-18/h2-8H,9H2,1H3,(H,17,20)
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n/an/a 1.58E+3n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142074
PNG
(US8933024, 116)
Show SMILES CC(C)Oc1ncccc1CNC(=O)n1sc2ncccc2c1=O
Show InChI InChI=1S/C16H16N4O3S/c1-10(2)23-13-11(5-3-7-17-13)9-19-16(22)20-15(21)12-6-4-8-18-14(12)24-20/h3-8,10H,9H2,1-2H3,(H,19,22)
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n/an/a 1.59E+3n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
Endothelial lipase


(Homo sapiens (Human))
BDBM142064
PNG
(US8933024, 29)
Show SMILES Cc1cc(C)c(CNC(=O)n2sc3ncccc3c2=O)c(C)c1
Show InChI InChI=1S/C17H17N3O2S/c1-10-7-11(2)14(12(3)8-10)9-19-17(22)20-16(21)13-5-4-6-18-15(13)23-20/h4-8H,9H2,1-3H3,(H,19,22)
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n/an/a 4.29E+3n/an/an/an/an/an/a



Sanofi

US Patent


Assay Description
For characterization of the enzymatic activity of endothelial lipase and the effect of inhibitors, the phospholipase-specific substrate 1,2-bis(4,4-d...


US Patent US8933024 (2015)


BindingDB Entry DOI: 10.7270/Q228069H
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))
BDBM50037256
PNG
((S)-2-Methyl-butyric acid (3R,5R,8R,9S,10S,12S,13R...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CCC([C@H](C)C[C@H]3C[C@@H](O)CC(=O)O3)[C@@]12C
Show InChI InChI=1S/C32H52O6/c1-6-18(2)30(36)38-28-17-27-24(8-7-20-14-21(33)11-12-31(20,27)4)26-10-9-25(32(26,28)5)19(3)13-23-15-22(34)16-29(35)37-23/h18-28,33-34H,6-17H2,1-5H3/t18-,19+,20+,21+,22+,23-,24-,25?,26-,27-,28-,31-,32+/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Tested for inhibition of rat liver microsomal HMG-CoA reductase


J Med Chem 37: 3240-6 (1994)


BindingDB Entry DOI: 10.7270/Q25H7F9D
More data for this
Ligand-Target Pair