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PubMed code 20801551

Compile data set for download or QSAR
Found 34 hits of Enzyme Inhibition Constant Data   
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
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)		BDBM50330378
PNG
(5-Chloro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Clc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23ClN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330378
PNG
(5-Chloro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Clc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23ClN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)		BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330379
PNG
(5,8-Difluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-o...)
Show SMILES Fc1ccc(F)c2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H22F2N6O2/c26-18-3-4-19(27)23-17(18)7-8-25(35-23)9-12-33(13-10-25)21-6-5-20(29-30-21)24-32-31-22(34-24)14-16-2-1-11-28-15-16/h1-6,11,15H,7-10,12-14H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)		BDBM50330380
PNG
(5-Methyl-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Cc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H26N6O2/c1-18-4-2-6-22-20(18)9-10-26(34-22)11-14-32(15-12-26)23-8-7-21(28-29-23)25-31-30-24(33-25)16-19-5-3-13-27-17-19/h2-8,13,17H,9-12,14-16H2,1H3
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330380
PNG
(5-Methyl-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Cc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H26N6O2/c1-18-4-2-6-22-20(18)9-10-26(34-22)11-14-32(15-12-26)23-8-7-21(28-29-23)25-31-30-24(33-25)16-19-5-3-13-27-17-19/h2-8,13,17H,9-12,14-16H2,1H3
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330381
PNG
(5-Fluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Fc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23FN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)		BDBM50330379
PNG
(5,8-Difluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-o...)
Show SMILES Fc1ccc(F)c2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H22F2N6O2/c26-18-3-4-19(27)23-17(18)7-8-25(35-23)9-12-33(13-10-25)21-6-5-20(29-30-21)24-32-31-22(34-24)14-16-2-1-11-28-15-16/h1-6,11,15H,7-10,12-14H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330380
PNG
(5-Methyl-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Cc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H26N6O2/c1-18-4-2-6-22-20(18)9-10-26(34-22)11-14-32(15-12-26)23-8-7-21(28-29-23)25-31-30-24(33-25)16-19-5-3-13-27-17-19/h2-8,13,17H,9-12,14-16H2,1H3
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330381
PNG
(5-Fluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Fc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23FN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50306131
PNG
(1'-(6-(5-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C26H23F3N6O2/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-35(14-11-25)22-7-6-20(31-32-22)24-34-33-23(36-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330378
PNG
(5-Chloro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Clc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23ClN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330379
PNG
(5,8-Difluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-o...)
Show SMILES Fc1ccc(F)c2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H22F2N6O2/c26-18-3-4-19(27)23-17(18)7-8-25(35-23)9-12-33(13-10-25)21-6-5-20(29-30-21)24-32-31-22(34-24)14-16-2-1-11-28-15-16/h1-6,11,15H,7-10,12-14H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330382
PNG
(1'-{6-[5-(Pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES C(c1nnc(o1)-c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1cccnc1
Show InChI InChI=1S/C25H24N6O2/c1-2-6-21-19(5-1)9-10-25(33-21)11-14-31(15-12-25)22-8-7-20(27-28-22)24-30-29-23(32-24)16-18-4-3-13-26-17-18/h1-8,13,17H,9-12,14-16H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)		BDBM50330382
PNG
(1'-{6-[5-(Pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES C(c1nnc(o1)-c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1cccnc1
Show InChI InChI=1S/C25H24N6O2/c1-2-6-21-19(5-1)9-10-25(33-21)11-14-31(15-12-25)22-8-7-20(27-28-22)24-30-29-23(32-24)16-18-4-3-13-26-17-18/h1-8,13,17H,9-12,14-16H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)		BDBM50330381
PNG
(5-Fluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Fc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23FN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)		BDBM50330383
PNG
(1'-{6-[5-(Pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES C(c1nnc(o1)-c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1ccccn1
Show InChI InChI=1S/C25H24N6O2/c1-2-7-21-18(5-1)10-11-25(33-21)12-15-31(16-13-25)22-9-8-20(27-28-22)24-30-29-23(32-24)17-19-6-3-4-14-26-19/h1-9,14H,10-13,15-17H2
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n/an/a 3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330383
PNG
(1'-{6-[5-(Pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES C(c1nnc(o1)-c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1ccccn1
Show InChI InChI=1S/C25H24N6O2/c1-2-7-21-18(5-1)10-11-25(33-21)12-15-31(16-13-25)22-9-8-20(27-28-22)24-30-29-23(32-24)17-19-6-3-4-14-26-19/h1-9,14H,10-13,15-17H2
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n/an/a 4n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330382
PNG
(1'-{6-[5-(Pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES C(c1nnc(o1)-c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1cccnc1
Show InChI InChI=1S/C25H24N6O2/c1-2-6-21-19(5-1)9-10-25(33-21)11-14-31(15-12-25)22-8-7-20(27-28-22)24-30-29-23(32-24)16-18-4-3-13-26-17-18/h1-8,13,17H,9-12,14-16H2
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n/an/a 4n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)		BDBM50330384
PNG
(1'-{6-[5-(Pyridin-4-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES C(c1nnc(o1)-c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1ccncc1
Show InChI InChI=1S/C25H24N6O2/c1-2-4-21-19(3-1)7-10-25(33-21)11-15-31(16-12-25)22-6-5-20(27-28-22)24-30-29-23(32-24)17-18-8-13-26-14-9-18/h1-6,8-9,13-14H,7,10-12,15-17H2
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n/an/a 4n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330384
PNG
(1'-{6-[5-(Pyridin-4-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES C(c1nnc(o1)-c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1ccncc1
Show InChI InChI=1S/C25H24N6O2/c1-2-4-21-19(3-1)7-10-25(33-21)11-15-31(16-12-25)22-6-5-20(27-28-22)24-30-29-23(32-24)17-18-8-13-26-14-9-18/h1-6,8-9,13-14H,7,10-12,15-17H2
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n/an/a 6n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330384
PNG
(1'-{6-[5-(Pyridin-4-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES C(c1nnc(o1)-c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1ccncc1
Show InChI InChI=1S/C25H24N6O2/c1-2-4-21-19(3-1)7-10-25(33-21)11-15-31(16-12-25)22-6-5-20(27-28-22)24-30-29-23(32-24)17-18-8-13-26-14-9-18/h1-6,8-9,13-14H,7,10-12,15-17H2
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n/an/a 7n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330383
PNG
(1'-{6-[5-(Pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-yl...)
Show SMILES C(c1nnc(o1)-c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1ccccn1
Show InChI InChI=1S/C25H24N6O2/c1-2-7-21-18(5-1)10-11-25(33-21)12-15-31(16-13-25)22-9-8-20(27-28-22)24-30-29-23(32-24)17-19-6-3-4-14-26-19/h1-9,14H,10-13,15-17H2
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n/an/a 9n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)		BDBM50330385
PNG
(6-(3,4-Dihydro-1'H-spiro[chromene-2,4'-piperidin]-...)
Show SMILES O=C(NCc1cccnc1)c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2
Show InChI InChI=1S/C24H25N5O2/c30-23(26-17-18-4-3-13-25-16-18)20-7-8-22(28-27-20)29-14-11-24(12-15-29)10-9-19-5-1-2-6-21(19)31-24/h1-8,13,16H,9-12,14-15,17H2,(H,26,30)
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n/an/a 10n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330385
PNG
(6-(3,4-Dihydro-1'H-spiro[chromene-2,4'-piperidin]-...)
Show SMILES O=C(NCc1cccnc1)c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2
Show InChI InChI=1S/C24H25N5O2/c30-23(26-17-18-4-3-13-25-16-18)20-7-8-22(28-27-20)29-14-11-24(12-15-29)10-9-19-5-1-2-6-21(19)31-24/h1-8,13,16H,9-12,14-15,17H2,(H,26,30)
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n/an/a 27n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50304953
PNG
(CHEMBL604871 | N-(2-hydroxy-2-(pyridin-3-yl)ethyl)...)
Show SMILES Cc1ccccc1C(=O)C1CCN(CC1)c1ccc(nn1)C(=O)NCC(O)c1cccnc1
Show InChI InChI=1S/C25H27N5O3/c1-17-5-2-3-7-20(17)24(32)18-10-13-30(14-11-18)23-9-8-21(28-29-23)25(33)27-16-22(31)19-6-4-12-26-15-19/h2-9,12,15,18,22,31H,10-11,13-14,16H2,1H3,(H,27,33)
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n/an/a 28n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))		BDBM50330385
PNG
(6-(3,4-Dihydro-1'H-spiro[chromene-2,4'-piperidin]-...)
Show SMILES O=C(NCc1cccnc1)c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2
Show InChI InChI=1S/C24H25N5O2/c30-23(26-17-18-4-3-13-25-16-18)20-7-8-22(28-27-20)29-14-11-24(12-15-29)10-9-19-5-1-2-6-21(19)31-24/h1-8,13,16H,9-12,14-15,17H2,(H,26,30)
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n/an/a 76n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50330381
PNG
(5-Fluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Fc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23FN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 1.60E+3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50330381
PNG
(5-Fluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Fc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23FN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 3.00E+3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50330381
PNG
(5-Fluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Fc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23FN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 1.40E+4n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50330381
PNG
(5-Fluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Fc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23FN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 1.80E+4n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50330381
PNG
(5-Fluoro-1'-{6-[5-(pyridin-3-ylmethyl)-1,3,4-oxadi...)
Show SMILES Fc1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)o3)CCc12
Show InChI InChI=1S/C25H23FN6O2/c26-19-4-1-5-21-18(19)8-9-25(34-21)10-13-32(14-11-25)22-7-6-20(28-29-22)24-31-30-23(33-24)15-17-3-2-12-27-16-17/h1-7,12,16H,8-11,13-15H2
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n/an/a 2.70E+4n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Eur J Med Chem 45: 4788-96 (2010)


Article DOI: 10.1016/j.ejmech.2010.07.044
BindingDB Entry DOI: 10.7270/Q2CZ37CN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%