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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 330.8
BDBM50261894
Purchase
Wt: 337.3
BDBM50371049
Wt: 330.3
BDBM50371066
Wt: 332.7
BDBM50371084
Wt: 337.3
BDBM50371089
Wt: 319.3
BDBM50445722
Wt: 325.3
BDBM50445723
Wt: 305.3
BDBM50445727
Wt: 339.4
BDBM50445733
Wt: 337.3
BDBM50445742
Wt: 332.3
BDBM50445745
Wt: 340.4
BDBM50445746
Wt: 334.3
BDBM50445785
Wt: 316.2
BDBM50060660
Wt: 333.3
BDBM50060648
Displayed 1 to 15 (of 312 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 22 hits in this display   
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


(Mus musculus)
BDBM50371084
PNG
(CHEMBL227257)
Show SMILES NC(=O)c1ccc(nn1)N1CCC(CC1)Oc1ccccc1Cl
Show InChI InChI=1S/C16H17ClN4O2/c17-12-3-1-2-4-14(12)23-11-7-9-21(10-8-11)15-6-5-13(16(18)22)19-20-15/h1-6,11H,7-10H2,(H2,18,22)
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n/an/a 7.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in ob/ob mouse liver microsome


J Med Chem 50: 3086-100 (2007)


Article DOI: 10.1021/jm070219p
BindingDB Entry DOI: 10.7270/Q2GH9JSG
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50445785
PNG
(CHEMBL3104606)
Show SMILES Cc1nc(sc1C(N)=O)N1CCN(Cc2ccc(F)cc2)C1=O
Show InChI InChI=1S/C15H15FN4O2S/c1-9-12(13(17)21)23-14(18-9)20-7-6-19(15(20)22)8-10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3,(H2,17,21)
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n/an/a 15n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse liver microsomes


Bioorg Med Chem Lett 24: 520-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50445733
PNG
(CHEMBL3104396)
Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(C)cc1=O
Show InChI InChI=1S/C18H17N3O2S/c1-12-8-9-21(15(22)10-12)18-20-13(2)16(24-18)17(23)19-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,23)
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n/an/a 31n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse liver microsomes


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50445727
PNG
(CHEMBL3104413)
Show SMILES Cc1nc(sc1C(=O)NCC1CC1)-n1ccc(O)cc1=O
Show InChI InChI=1S/C14H15N3O3S/c1-8-12(13(20)15-7-9-2-3-9)21-14(16-8)17-5-4-10(18)6-11(17)19/h4-6,9,18H,2-3,7H2,1H3,(H,15,20)
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n/an/a 49n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse liver microsomes


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50445785
PNG
(CHEMBL3104606)
Show SMILES Cc1nc(sc1C(N)=O)N1CCN(Cc2ccc(F)cc2)C1=O
Show InChI InChI=1S/C15H15FN4O2S/c1-9-12(13(17)21)23-14(18-9)20-7-6-19(15(20)22)8-10-2-4-11(16)5-3-10/h2-5H,6-8H2,1H3,(H2,17,21)
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n/an/a 55n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells using [1-14C]stearic acid as substrate


Bioorg Med Chem Lett 24: 520-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50445723
PNG
(CHEMBL3104398)
Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccccc1=O
Show InChI InChI=1S/C17H15N3O2S/c1-12-15(16(22)18-11-13-7-3-2-4-8-13)23-17(19-12)20-10-6-5-9-14(20)21/h2-10H,11H2,1H3,(H,18,22)
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n/an/a 63n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse liver microsomes


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50060648
PNG
(CHEMBL3394687)
Show SMILES Cc1nc(sc1C(N)=O)-n1cnn(Cc2ccc(F)cc2)c1=O
Show InChI InChI=1S/C14H12FN5O2S/c1-8-11(12(16)21)23-13(18-8)19-7-17-20(14(19)22)6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3,(H2,16,21)
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n/an/a 65n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water af...


Bioorg Med Chem 23: 455-65 (2015)


Article DOI: 10.1016/j.bmc.2014.12.014
BindingDB Entry DOI: 10.7270/Q2GM890X
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50445722
PNG
(CHEMBL3104414)
Show SMILES Cc1nc(sc1C(=O)NCCC1CC1)-n1ccc(O)cc1=O
Show InChI InChI=1S/C15H17N3O3S/c1-9-13(14(21)16-6-4-10-2-3-10)22-15(17-9)18-7-5-11(19)8-12(18)20/h5,7-8,10,19H,2-4,6H2,1H3,(H,16,21)
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n/an/a 69n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse liver microsomes


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50445733
PNG
(CHEMBL3104396)
Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(C)cc1=O
Show InChI InChI=1S/C18H17N3O2S/c1-12-8-9-21(15(22)10-12)18-20-13(2)16(24-18)17(23)19-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,23)
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n/an/a 191n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50371089
PNG
(CHEMBL226692)
Show SMILES Cc1nc(no1)-c1ccc(nn1)N1CCC(CC1)Oc1ccccc1
Show InChI InChI=1S/C18H19N5O2/c1-13-19-18(22-25-13)16-7-8-17(21-20-16)23-11-9-15(10-12-23)24-14-5-3-2-4-6-14/h2-8,15H,9-12H2,1H3
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n/an/a 220n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in ob/ob mouse liver microsome


J Med Chem 50: 3086-100 (2007)


Article DOI: 10.1021/jm070219p
BindingDB Entry DOI: 10.7270/Q2GH9JSG
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50371049
PNG
(CHEMBL227206)
Show SMILES CNC(=O)c1ccc(nn1)N1CCC(CC1)Oc1ccccc1C#N
Show InChI InChI=1S/C18H19N5O2/c1-20-18(24)15-6-7-17(22-21-15)23-10-8-14(9-11-23)25-16-5-3-2-4-13(16)12-19/h2-7,14H,8-11H2,1H3,(H,20,24)
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n/an/a 250n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in ob/ob mouse liver microsome


J Med Chem 50: 3086-100 (2007)


Article DOI: 10.1021/jm070219p
BindingDB Entry DOI: 10.7270/Q2GH9JSG
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50060660
PNG
(CHEMBL3394702)
Show SMILES CNC(=O)c1cc(n[nH]1)-n1cnn(Cc2ccc(F)cc2)c1=O
Show InChI InChI=1S/C14H13FN6O2/c1-16-13(22)11-6-12(19-18-11)20-8-17-21(14(20)23)7-9-2-4-10(15)5-3-9/h2-6,8H,7H2,1H3,(H,16,22)(H,18,19)
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n/an/a 385n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzyme A substrate assessed as decreased production of tritiated water af...


Bioorg Med Chem 23: 455-65 (2015)


Article DOI: 10.1016/j.bmc.2014.12.014
BindingDB Entry DOI: 10.7270/Q2GM890X
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50445746
PNG
(CHEMBL3104404)
Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccc(N)cc1=O
Show InChI InChI=1S/C17H16N4O2S/c1-11-15(16(23)19-10-12-5-3-2-4-6-12)24-17(20-11)21-8-7-13(18)9-14(21)22/h2-9H,10,18H2,1H3,(H,19,23)
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n/an/a 387n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse liver microsomes


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50445745
PNG
(CHEMBL3104412)
Show SMILES Cc1nc(sc1C(=O)NCc1ncco1)-n1ccc(O)cc1=O
Show InChI InChI=1S/C14H12N4O4S/c1-8-12(13(21)16-7-10-15-3-5-22-10)23-14(17-8)18-4-2-9(19)6-11(18)20/h2-6,19H,7H2,1H3,(H,16,21)
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n/an/a 430n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse liver microsomes


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50261894
PNG
(4-(2-chlorophenoxy)-N-phenylpiperidine-1-carboxami...)
Show SMILES Clc1ccccc1OC1CCN(CC1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C18H19ClN2O2/c19-16-8-4-5-9-17(16)23-15-10-12-21(13-11-15)18(22)20-14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,20,22)
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n/an/a 590n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse SCD1


Bioorg Med Chem Lett 18: 4298-302 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.088
BindingDB Entry DOI: 10.7270/Q2ST7PNG
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50445722
PNG
(CHEMBL3104414)
Show SMILES Cc1nc(sc1C(=O)NCCC1CC1)-n1ccc(O)cc1=O
Show InChI InChI=1S/C15H17N3O3S/c1-9-13(14(21)16-6-4-10-2-3-10)22-15(17-9)18-7-5-11(19)8-12(18)20/h5,7-8,10,19H,2-4,6H2,1H3,(H,16,21)
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n/an/a 783n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50060648
PNG
(CHEMBL3394687)
Show SMILES Cc1nc(sc1C(N)=O)-n1cnn(Cc2ccc(F)cc2)c1=O
Show InChI InChI=1S/C14H12FN5O2S/c1-8-11(12(16)21)23-13(18-8)19-7-17-20(14(19)22)6-9-2-4-10(15)5-3-9/h2-5,7H,6H2,1H3,(H2,16,21)
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n/an/a 945n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed as decreased production of [14C]-oleic acid after 24 hrs


Bioorg Med Chem 23: 455-65 (2015)


Article DOI: 10.1016/j.bmc.2014.12.014
BindingDB Entry DOI: 10.7270/Q2GM890X
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50371066
PNG
(CHEMBL226882)
Show SMILES CNC(=O)c1ccc(nn1)N1CCC(CC1)Oc1ccccc1F
Show InChI InChI=1S/C17H19FN4O2/c1-19-17(23)14-6-7-16(21-20-14)22-10-8-12(9-11-22)24-15-5-3-2-4-13(15)18/h2-7,12H,8-11H2,1H3,(H,19,23)
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n/an/a 980n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in ob/ob mouse liver microsome


J Med Chem 50: 3086-100 (2007)


Article DOI: 10.1021/jm070219p
BindingDB Entry DOI: 10.7270/Q2GH9JSG
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50445727
PNG
(CHEMBL3104413)
Show SMILES Cc1nc(sc1C(=O)NCC1CC1)-n1ccc(O)cc1=O
Show InChI InChI=1S/C14H15N3O3S/c1-8-12(13(20)15-7-9-2-3-9)21-14(16-8)17-5-4-10(18)6-11(17)19/h4-6,9,18H,2-3,7H2,1H3,(H,15,20)
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n/an/a 1.69E+3n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50445723
PNG
(CHEMBL3104398)
Show SMILES Cc1nc(sc1C(=O)NCc1ccccc1)-n1ccccc1=O
Show InChI InChI=1S/C17H15N3O2S/c1-12-15(16(22)18-11-13-7-3-2-4-8-13)23-17(19-12)20-10-6-5-9-14(20)21/h2-10H,11H2,1H3,(H,18,22)
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n/an/a 2.54E+3n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human HepG2 cells using radiolabeled stearic acid as substrate


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50445742
PNG
(CHEMBL3104387)
Show SMILES Cc1nc(NC(=O)c2ccccc2)sc1C(=O)Nc1ccccc1
Show InChI InChI=1S/C18H15N3O2S/c1-12-15(17(23)20-14-10-6-3-7-11-14)24-18(19-12)21-16(22)13-8-4-2-5-9-13/h2-11H,1H3,(H,20,23)(H,19,21,22)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse liver microsomes


Bioorg Med Chem Lett 24: 526-31 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.035
BindingDB Entry DOI: 10.7270/Q20003J1
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50445742
PNG
(CHEMBL3104387)
Show SMILES Cc1nc(NC(=O)c2ccccc2)sc1C(=O)Nc1ccccc1
Show InChI InChI=1S/C18H15N3O2S/c1-12-15(17(23)20-14-10-6-3-7-11-14)24-18(19-12)21-16(22)13-8-4-2-5-9-13/h2-11H,1H3,(H,20,23)(H,19,21,22)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Xenon Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse liver microsomes


Bioorg Med Chem Lett 24: 520-5 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.036
BindingDB Entry DOI: 10.7270/Q2QJ7JRS
More data for this
Ligand-Target Pair