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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50043622   
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
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443716
PNG
(CHEMBL3093874 | US9238658, 50)
Show SMILES OCCc1cnc(NC(=O)N2CCC(CC2)N2CCc3ccc(F)cc23)s1
Show InChI InChI=1S/C19H23FN4O2S/c20-14-2-1-13-3-9-24(17(13)11-14)15-4-7-23(8-5-15)19(26)22-18-21-12-16(27-18)6-10-25/h1-2,11-12,15,25H,3-10H2,(H,21,22,26)
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n/an/a 8n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443712
PNG
(CHEMBL3093861 | US9238658, 33)
Show SMILES OC1CCc2nc(NC(=O)N3CCC(CC3)N3CCc4ccc(F)cc34)sc2C1
Show InChI InChI=1S/C21H25FN4O2S/c22-14-2-1-13-5-10-26(18(13)11-14)15-6-8-25(9-7-15)21(28)24-20-23-17-4-3-16(27)12-19(17)29-20/h1-2,11,15-16,27H,3-10,12H2,(H,23,24,28)
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n/an/a 14n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443710
PNG
(CHEMBL3093863 | US9238658, 37)
Show SMILES Fc1ccc2CCN(C3CCN(CC3)C(=O)Nc3cc4C(=O)NCCn4n3)c2c1
Show InChI InChI=1S/C20H23FN6O2/c21-14-2-1-13-3-9-26(16(13)11-14)15-4-7-25(8-5-15)20(29)23-18-12-17-19(28)22-6-10-27(17)24-18/h1-2,11-12,15H,3-10H2,(H,22,28)(H,23,24,29)
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n/an/a 18n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443717
PNG
(CHEMBL3093873 | US9238658, 29)
Show SMILES OCCc1csc(NC(=O)N2CCC(CC2)N2CCc3ccc(F)cc23)n1
Show InChI InChI=1S/C19H23FN4O2S/c20-14-2-1-13-3-9-24(17(13)11-14)16-4-7-23(8-5-16)19(26)22-18-21-15(6-10-25)12-27-18/h1-2,11-12,16,25H,3-10H2,(H,21,22,26)
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n/an/a 20n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443714
PNG
(CHEMBL3093876 | US9238658, 15)
Show SMILES NC(=O)c1cnc(NC(=O)N2CCC(CC2)N2CCc3ccc(F)cc23)s1
Show InChI InChI=1S/C18H20FN5O2S/c19-12-2-1-11-3-8-24(14(11)9-12)13-4-6-23(7-5-13)18(26)22-17-21-10-15(27-17)16(20)25/h1-2,9-10,13H,3-8H2,(H2,20,25)(H,21,22,26)
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n/an/a 22n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443722
PNG
(CHEMBL3093868 | US9238658, 20)
Show SMILES Cc1csc(NC(=O)N2CCC(CC2)N2CCc3ccc(F)cc23)n1
Show InChI InChI=1S/C18H21FN4OS/c1-12-11-25-17(20-12)21-18(24)22-7-5-15(6-8-22)23-9-4-13-2-3-14(19)10-16(13)23/h2-3,10-11,15H,4-9H2,1H3,(H,20,21,24)
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n/an/a 26n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443713
PNG
(CHEMBL3093860 | US9238658, 36)
Show SMILES Fc1ccc2CCN(C3CCN(CC3)C(=O)Nc3nc4CCNCc4s3)c2c1
Show InChI InChI=1S/C20H24FN5OS/c21-14-2-1-13-4-10-26(17(13)11-14)15-5-8-25(9-6-15)20(27)24-19-23-16-3-7-22-12-18(16)28-19/h1-2,11,15,22H,3-10,12H2,(H,23,24,27)
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n/an/a 29n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443719
PNG
(CHEMBL3093871 | US9238658, 25)
Show SMILES OCc1csc(NC(=O)N2CCC(CC2)N2CCc3ccc(F)cc23)n1
Show InChI InChI=1S/C18H21FN4O2S/c19-13-2-1-12-3-8-23(16(12)9-13)15-4-6-22(7-5-15)18(25)21-17-20-14(10-24)11-26-17/h1-2,9,11,15,24H,3-8,10H2,(H,20,21,25)
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n/an/a 52n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443720
PNG
(CHEMBL3093870 | US9238658, 21)
Show SMILES Cc1cnc(NC(=O)N2CCC(CC2)N2CCc3ccc(F)cc23)s1
Show InChI InChI=1S/C18H21FN4OS/c1-12-11-20-17(25-12)21-18(24)22-7-5-15(6-8-22)23-9-4-13-2-3-14(19)10-16(13)23/h2-3,10-11,15H,4-9H2,1H3,(H,20,21,24)
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n/an/a 82n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443718
PNG
(CHEMBL3093872 | US9238658, 24)
Show SMILES OCc1cnc(NC(=O)N2CCC(CC2)N2CCc3ccc(F)cc23)s1
Show InChI InChI=1S/C18H21FN4O2S/c19-13-2-1-12-3-8-23(16(12)9-13)14-4-6-22(7-5-14)18(25)21-17-20-10-15(11-24)26-17/h1-2,9-10,14,24H,3-8,11H2,(H,20,21,25)
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n/an/a 88n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443730
PNG
(CHEMBL3093878 | US9238658, 19)
Show SMILES CNC(=O)c1cnc(NC(=O)N2CCC(CC2)N2CCc3ccc(F)cc23)s1
Show InChI InChI=1S/C19H22FN5O2S/c1-21-17(26)16-11-22-18(28-16)23-19(27)24-7-5-14(6-8-24)25-9-4-12-2-3-13(20)10-15(12)25/h2-3,10-11,14H,4-9H2,1H3,(H,21,26)(H,22,23,27)
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n/an/a 93n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443711
PNG
(CHEMBL3093862 | US9238658, 35)
Show SMILES OCC(=O)N1CCc2nc(NC(=O)N3CCC(CC3)N3CCc4ccc(F)cc34)sc2C1
Show InChI InChI=1S/C22H26FN5O3S/c23-15-2-1-14-3-10-28(18(14)11-15)16-4-7-26(8-5-16)22(31)25-21-24-17-6-9-27(20(30)13-29)12-19(17)32-21/h1-2,11,16,29H,3-10,12-13H2,(H,24,25,31)
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n/an/a 96n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443721
PNG
(CHEMBL3093869 | US9238658, 6)
Show SMILES Cc1csc(NC(=O)N2CCC(CC2)c2noc3ccc(F)cc23)n1
Show InChI InChI=1S/C17H17FN4O2S/c1-10-9-25-16(19-10)20-17(23)22-6-4-11(5-7-22)15-13-8-12(18)2-3-14(13)24-21-15/h2-3,8-9,11H,4-7H2,1H3,(H,19,20,23)
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n/an/a 140n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443726
PNG
(CHEMBL3093883 | US9238658, 12)
Show SMILES CNC(=O)c1cccc(NC(=O)N2CCC(CC2)N2CCc3ccccc23)c1
Show InChI InChI=1S/C22H26N4O2/c1-23-21(27)17-6-4-7-18(15-17)24-22(28)25-12-10-19(11-13-25)26-14-9-16-5-2-3-8-20(16)26/h2-8,15,19H,9-14H2,1H3,(H,23,27)(H,24,28)
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n/an/a 151n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443724
PNG
(CHEMBL3093866 | US9238658, 3)
Show SMILES Cc1csc(NC(=O)N2CCC(CC2)N2CCc3ccccc23)n1
Show InChI InChI=1S/C18H22N4OS/c1-13-12-24-17(19-13)20-18(23)21-9-7-15(8-10-21)22-11-6-14-4-2-3-5-16(14)22/h2-5,12,15H,6-11H2,1H3,(H,19,20,23)
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n/an/a 153n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443727
PNG
(CHEMBL3093882 | US9238658, 2)
Show SMILES CNC(=O)c1cccc(NC(=O)N2CCC(CC2)n2ccc3ccccc23)c1
Show InChI InChI=1S/C22H24N4O2/c1-23-21(27)17-6-4-7-18(15-17)24-22(28)25-12-10-19(11-13-25)26-14-9-16-5-2-3-8-20(16)26/h2-9,14-15,19H,10-13H2,1H3,(H,23,27)(H,24,28)
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n/an/a 170n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443728
PNG
(CHEMBL3093880 | US9238658, 61)
Show SMILES Fc1ccc2CCN(C3CCN(CC3)C(=O)Nc3nc4CCOCc4s3)c2c1
Show InChI InChI=1S/C20H23FN4O2S/c21-14-2-1-13-3-9-25(17(13)11-14)15-4-7-24(8-5-15)20(26)23-19-22-16-6-10-27-12-18(16)28-19/h1-2,11,15H,3-10,12H2,(H,22,23,26)
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n/an/a 204n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443729
PNG
(CHEMBL3093879 | US9238658, 62)
Show SMILES Fc1ccc2CCN(C3CCN(CC3)C(=O)Nc3nc4CCCCc4s3)c2c1
Show InChI InChI=1S/C21H25FN4OS/c22-15-6-5-14-7-12-26(18(14)13-15)16-8-10-25(11-9-16)21(27)24-20-23-17-3-1-2-4-19(17)28-20/h5-6,13,16H,1-4,7-12H2,(H,23,24,27)
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n/an/a 347n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443723
PNG
(CHEMBL3093867 | US9238658, 13)
Show SMILES Cc1csc(NC(=O)N2CCC(CC2)N2CCCc3ccccc23)n1
Show InChI InChI=1S/C19H24N4OS/c1-14-13-25-18(20-14)21-19(24)22-11-8-16(9-12-22)23-10-4-6-15-5-2-3-7-17(15)23/h2-3,5,7,13,16H,4,6,8-12H2,1H3,(H,20,21,24)
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n/an/a 491n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443725
PNG
(CHEMBL3093865 | US9238658, 4)
Show SMILES Cc1csc(NC(=O)N2CCC(CC2)n2ccc3ccccc23)n1
Show InChI InChI=1S/C18H20N4OS/c1-13-12-24-17(19-13)20-18(23)21-9-7-15(8-10-21)22-11-6-14-4-2-3-5-16(14)22/h2-6,11-12,15H,7-10H2,1H3,(H,19,20,23)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 538n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Rattus norvegicus (Rat))
BDBM50443715
PNG
(CHEMBL3093875 | US9238658, 26)
Show SMILES NC(=O)c1csc(NC(=O)N2CCC(CC2)N2CCc3ccc(F)cc23)n1
Show InChI InChI=1S/C18H20FN5O2S/c19-12-2-1-11-3-8-24(15(11)9-12)13-4-6-23(7-5-13)18(26)22-17-21-14(10-27-17)16(20)25/h1-2,9-10,13H,3-8H2,(H2,20,25)(H,21,22,26)
PDB

UniProtKB/SwissProt

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CHEMBL
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UniChem

Similars

Article
PubMed
n/an/a 682n/an/an/an/an/an/a



Janssen Research and Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation


Bioorg Med Chem Lett 23: 6773-6 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.096
BindingDB Entry DOI: 10.7270/Q21J9C7J
More data for this
Ligand-Target Pair