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Compile Data Set for Download or QSAR

Found 167 hits from Daiichi Sankyo Co. Ltd   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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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n/an/a 0.0300n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(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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n/an/a 0.0600n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306116
PNG
(CHEMBL594289 | N-(2-hydroxy-2-phenylethyl)-6-(spir...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1ccccc1O2)c1ccccc1
Show InChI InChI=1S/C26H28N4O3/c31-22(19-6-2-1-3-7-19)18-27-25(32)21-10-11-24(29-28-21)30-16-14-26(15-17-30)13-12-20-8-4-5-9-23(20)33-26/h1-11,22,31H,12-18H2,(H,27,32)
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n/an/a 0.0680n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50306129
PNG
(1'-(6-(3-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-5-y...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)[nH]3)CCc12
Show InChI InChI=1S/C26H24F3N7O/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-36(14-11-25)23-7-6-20(32-34-23)24-31-22(33-35-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2,(H,31,33,35)
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n/an/a 0.130n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50306126
PNG
(CHEMBL605412 | N-(2-hydroxy-2-(pyridin-3-yl)ethyl)...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(O2)cccc1C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C26H26F3N5O3/c27-26(28,29)19-4-1-5-22-18(19)8-9-25(37-22)10-13-34(14-11-25)23-7-6-20(32-33-23)24(36)31-16-21(35)17-3-2-12-30-15-17/h1-7,12,15,21,35H,8-11,13-14,16H2,(H,31,36)
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n/an/a 0.280n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306126
PNG
(CHEMBL605412 | N-(2-hydroxy-2-(pyridin-3-yl)ethyl)...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(O2)cccc1C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C26H26F3N5O3/c27-26(28,29)19-4-1-5-22-18(19)8-9-25(37-22)10-13-34(14-11-25)23-7-6-20(32-33-23)24(36)31-16-21(35)17-3-2-12-30-15-17/h1-7,12,15,21,35H,8-11,13-14,16H2,(H,31,36)
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n/an/a 0.450n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306112
PNG
(CHEMBL595247 | N-(2-hydroxy-2-phenylethyl)-6-(4-hy...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CC(O)c1ccccc1O2)c1ccccc1
Show InChI InChI=1S/C26H28N4O4/c31-21-16-26(34-23-9-5-4-8-19(21)23)12-14-30(15-13-26)24-11-10-20(28-29-24)25(33)27-17-22(32)18-6-2-1-3-7-18/h1-11,21-22,31-32H,12-17H2,(H,27,33)
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n/an/a 0.480n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388376
PNG
(CHEMBL2057637)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(CC(O)=O)nn3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C26H25ClN4O5/c1-34-23-7-3-5-18(26(23)35-2)25-19-13-16(27)8-9-20(19)31-11-4-6-21(31)22(36-25)10-12-30-15-17(28-29-30)14-24(32)33/h3-9,11,13,15,22,25H,10,12,14H2,1-2H3,(H,32,33)/t22-,25-/m1/s1
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n/an/a 0.510n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306114
PNG
(CHEMBL594084 | N-(2-hydroxy-2-phenylethyl)-6-(3-hy...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)Oc1ccccc1CC2O)c1ccccc1
Show InChI InChI=1S/C26H28N4O4/c31-21(18-6-2-1-3-7-18)17-27-25(33)20-10-11-24(29-28-20)30-14-12-26(13-15-30)23(32)16-19-8-4-5-9-22(19)34-26/h1-11,21,23,31-32H,12-17H2,(H,27,33)
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n/an/a 0.560n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388375
PNG
(CHEMBL2057636)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(nn3)C(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C25H23ClN4O5/c1-33-22-7-3-5-16(24(22)34-2)23-17-13-15(26)8-9-19(17)30-11-4-6-20(30)21(35-23)10-12-29-14-18(25(31)32)27-28-29/h3-9,11,13-14,21,23H,10,12H2,1-2H3,(H,31,32)/t21-,23-/m1/s1
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n/an/a 0.590n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50306124
PNG
(6-(5-chlorospiro[chroman-2,4'-piperidine]-1'-yl)-N...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(Cl)cccc1O2)c1cccnc1
Show InChI InChI=1S/C25H26ClN5O3/c26-19-4-1-5-22-18(19)8-9-25(34-22)10-13-31(14-11-25)23-7-6-20(29-30-23)24(33)28-16-21(32)17-3-2-12-27-15-17/h1-7,12,15,21,32H,8-11,13-14,16H2,(H,28,33)
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n/an/a 0.600n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388378
PNG
(CHEMBL2057639)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(COCC(O)=O)nn3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C27H27ClN4O6/c1-35-24-7-3-5-19(27(24)36-2)26-20-13-17(28)8-9-21(20)32-11-4-6-22(32)23(38-26)10-12-31-14-18(29-30-31)15-37-16-25(33)34/h3-9,11,13-14,23,26H,10,12,15-16H2,1-2H3,(H,33,34)/t23-,26-/m1/s1
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n/an/a 0.680n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388348
PNG
(CHEMBL2057952)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(COC(C)(C)C(O)=O)nn3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C29H31ClN4O6/c1-29(2,28(35)36)39-17-19-16-33(32-31-19)14-12-24-23-8-6-13-34(23)22-11-10-18(30)15-21(22)26(40-24)20-7-5-9-25(37-3)27(20)38-4/h5-11,13,15-16,24,26H,12,14,17H2,1-4H3,(H,35,36)/t24-,26-/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306110
PNG
(CHEMBL607314 | N-(2-hydroxy-2-phenylethyl)-6-(4-ox...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CC(=O)c1ccccc1O2)c1ccccc1
Show InChI InChI=1S/C26H26N4O4/c31-21-16-26(34-23-9-5-4-8-19(21)23)12-14-30(15-13-26)24-11-10-20(28-29-24)25(33)27-17-22(32)18-6-2-1-3-7-18/h1-11,22,32H,12-17H2,(H,27,33)
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n/an/a 0.690n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388370
PNG
(CHEMBL2057631)
Show SMILES COc1cccc([C@H]2O[C@H](CCC(=O)N3CCC(CC3)OCC(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C30H33ClN2O7/c1-37-26-7-3-5-21(30(26)38-2)29-22-17-19(31)8-9-23(22)33-14-4-6-24(33)25(40-29)10-11-27(34)32-15-12-20(13-16-32)39-18-28(35)36/h3-9,14,17,20,25,29H,10-13,15-16,18H2,1-2H3,(H,35,36)/t25-,29-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(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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n/an/a 0.800n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388377
PNG
(CHEMBL2057638)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3nncc3CC(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C26H25ClN4O5/c1-34-23-7-3-5-18(26(23)35-2)25-19-13-16(27)8-9-20(19)30-11-4-6-21(30)22(36-25)10-12-31-17(14-24(32)33)15-28-29-31/h3-9,11,13,15,22,25H,10,12,14H2,1-2H3,(H,32,33)/t22-,25-/m1/s1
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n/an/a 0.810n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388387
PNG
(CHEMBL2057961)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3nnc(CCC(O)=O)n3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C26H26ClN5O5/c1-35-22-7-3-5-17(26(22)36-2)25-18-15-16(27)8-9-19(18)31-13-4-6-20(31)21(37-25)12-14-32-29-23(28-30-32)10-11-24(33)34/h3-9,13,15,21,25H,10-12,14H2,1-2H3,(H,33,34)/t21-,25-/m1/s1
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n/an/a 0.850n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388384
PNG
(CHEMBL2057958)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3nnc(n3)C(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C24H22ClN5O5/c1-33-20-7-3-5-15(22(20)34-2)21-16-13-14(25)8-9-17(16)29-11-4-6-18(29)19(35-21)10-12-30-27-23(24(31)32)26-28-30/h3-9,11,13,19,21H,10,12H2,1-2H3,(H,31,32)/t19-,21-/m1/s1
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n/an/a 0.890n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388372
PNG
(CHEMBL2057633)
Show SMILES COc1cccc([C@H]2O[C@H](CCC(=O)N3CCC(COCC(O)=O)CC3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C31H35ClN2O7/c1-38-27-7-3-5-22(31(27)39-2)30-23-17-21(32)8-9-24(23)34-14-4-6-25(34)26(41-30)10-11-28(35)33-15-12-20(13-16-33)18-40-19-29(36)37/h3-9,14,17,20,26,30H,10-13,15-16,18-19H2,1-2H3,(H,36,37)/t26-,30-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306124
PNG
(6-(5-chlorospiro[chroman-2,4'-piperidine]-1'-yl)-N...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(Cl)cccc1O2)c1cccnc1
Show InChI InChI=1S/C25H26ClN5O3/c26-19-4-1-5-22-18(19)8-9-25(34-22)10-13-31(14-11-25)23-7-6-20(29-30-23)24(33)28-16-21(32)17-3-2-12-27-15-17/h1-7,12,15,21,32H,8-11,13-14,16H2,(H,28,33)
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n/an/a 1n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306129
PNG
(1'-(6-(3-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-5-y...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(Cc4cccnc4)[nH]3)CCc12
Show InChI InChI=1S/C26H24F3N7O/c27-26(28,29)19-4-1-5-21-18(19)8-9-25(37-21)10-13-36(14-11-25)23-7-6-20(32-34-23)24-31-22(33-35-24)15-17-3-2-12-30-16-17/h1-7,12,16H,8-11,13-15H2,(H,31,33,35)
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n/an/a 1n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306125
PNG
(CHEMBL595255 | N-(2-hydroxy-2-(pyridin-3-yl)ethyl)...)
Show SMILES Cc1cccc2OC3(CCN(CC3)c3ccc(nn3)C(=O)NCC(O)c3cccnc3)CCc12
Show InChI InChI=1S/C26H29N5O3/c1-18-4-2-6-23-20(18)9-10-26(34-23)11-14-31(15-12-26)24-8-7-21(29-30-24)25(33)28-17-22(32)19-5-3-13-27-16-19/h2-8,13,16,22,32H,9-12,14-15,17H2,1H3,(H,28,33)
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n/an/a 1n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388388
PNG
(CHEMBL2057962)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3nnc(n3)C(C)(C)C(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C27H28ClN5O5/c1-27(2,26(34)35)25-29-31-33(30-25)14-12-21-20-8-6-13-32(20)19-11-10-16(28)15-18(19)23(38-21)17-7-5-9-22(36-3)24(17)37-4/h5-11,13,15,21,23H,12,14H2,1-4H3,(H,34,35)/t21-,23-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388385
PNG
(CHEMBL2057959)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3nnc(CC(O)=O)n3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C25H24ClN5O5/c1-34-21-7-3-5-16(25(21)35-2)24-17-13-15(26)8-9-18(17)30-11-4-6-19(30)20(36-24)10-12-31-28-22(27-29-31)14-23(32)33/h3-9,11,13,20,24H,10,12,14H2,1-2H3,(H,32,33)/t20-,24-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388386
PNG
(CHEMBL2057960)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3nnnc3CC(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C25H24ClN5O5/c1-34-21-7-3-5-16(25(21)35-2)24-17-13-15(26)8-9-18(17)30-11-4-6-19(30)20(36-24)10-12-31-22(14-23(32)33)27-28-29-31/h3-9,11,13,20,24H,10,12,14H2,1-2H3,(H,32,33)/t20-,24-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388358
PNG
(CHEMBL2057280)
Show SMILES COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(O)=O)CC3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C29H31ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-16-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27(34)35/h3-9,12,16,18,25,28H,10-11,13-15,17H2,1-2H3,(H,34,35)/t25-,28-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene synthetase


(Rattus norvegicus)
BDBM50388380
PNG
(CHEMBL2057954)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3ccc(CC(O)=O)n3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C27H26ClN3O5/c1-34-24-7-3-5-19(27(24)35-2)26-20-15-17(28)8-9-21(20)31-12-4-6-22(31)23(36-26)11-14-30-13-10-18(29-30)16-25(32)33/h3-10,12-13,15,23,26H,11,14,16H2,1-2H3,(H,32,33)/t23-,26-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388371
PNG
(CHEMBL2057632)
Show SMILES COc1cccc([C@H]2O[C@H](CCC(=O)N3CCC(CC3)OCCC(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C31H35ClN2O7/c1-38-27-7-3-5-22(31(27)39-2)30-23-19-20(32)8-9-24(23)34-15-4-6-25(34)26(41-30)10-11-28(35)33-16-12-21(13-17-33)40-18-14-29(36)37/h3-9,15,19,21,26,30H,10-14,16-18H2,1-2H3,(H,36,37)/t26-,30-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388367
PNG
(CHEMBL2057628)
Show SMILES COc1cccc([C@H]2O[C@H](CCC(=O)N3CCC[C@@H](C3)C(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C29H31ClN2O6/c1-36-25-9-3-7-20(28(25)37-2)27-21-16-19(30)10-11-22(21)32-15-5-8-23(32)24(38-27)12-13-26(33)31-14-4-6-18(17-31)29(34)35/h3,5,7-11,15-16,18,24,27H,4,6,12-14,17H2,1-2H3,(H,34,35)/t18-,24+,27+/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388373
PNG
(CHEMBL2057634)
Show SMILES COc1cccc([C@H]2O[C@H](CCC(=O)N3CCOC(C3)C(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C28H29ClN2O7/c1-35-23-7-3-5-18(27(23)36-2)26-19-15-17(29)8-9-20(19)31-12-4-6-21(31)22(38-26)10-11-25(32)30-13-14-37-24(16-30)28(33)34/h3-9,12,15,22,24,26H,10-11,13-14,16H2,1-2H3,(H,33,34)/t22-,24?,26-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388351
PNG
(CHEMBL2057273)
Show SMILES COc1cccc(C2OC(CC(O)=O)c3ccc(Cl)n3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C22H19Cl2NO5/c1-28-17-5-3-4-13(22(17)29-2)21-14-10-12(23)6-7-15(14)25-16(8-9-19(25)24)18(30-21)11-20(26)27/h3-10,18,21H,11H2,1-2H3,(H,26,27)
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n/an/a 1.60n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388381
PNG
(CHEMBL2057955)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3nccc3CC(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C27H26ClN3O5/c1-34-24-7-3-5-19(27(24)35-2)26-20-15-17(28)8-9-21(20)30-13-4-6-22(30)23(36-26)11-14-31-18(10-12-29-31)16-25(32)33/h3-10,12-13,15,23,26H,11,14,16H2,1-2H3,(H,32,33)/t23-,26-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388389
PNG
(CHEMBL2057963)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3nnc(n3)C3(CC3)C(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C27H26ClN5O5/c1-36-22-7-3-5-17(24(22)37-2)23-18-15-16(28)8-9-19(18)32-13-4-6-20(32)21(38-23)10-14-33-30-25(29-31-33)27(11-12-27)26(34)35/h3-9,13,15,21,23H,10-12,14H2,1-2H3,(H,34,35)/t21-,23-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388379
PNG
(CHEMBL2057953)
Show SMILES CCC(CC)(OCc1cn(CC[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3cccc23)nn1)C(O)=O
Show InChI InChI=1S/C31H35ClN4O6/c1-5-31(6-2,30(37)38)41-19-21-18-35(34-33-21)16-14-26-25-10-8-15-36(25)24-13-12-20(32)17-23(24)28(42-26)22-9-7-11-27(39-3)29(22)40-4/h7-13,15,17-18,26,28H,5-6,14,16,19H2,1-4H3,(H,37,38)/t26-,28-/m1/s1
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Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50306127
PNG
(6-(5,8-difluorospiro[chroman-2,4'-piperidine]-1'-y...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(F)ccc(F)c1O2)c1cccnc1
Show InChI InChI=1S/C25H25F2N5O3/c26-18-3-4-19(27)23-17(18)7-8-25(35-23)9-12-32(13-10-25)22-6-5-20(30-31-22)24(34)29-15-21(33)16-2-1-11-28-14-16/h1-6,11,14,21,33H,7-10,12-13,15H2,(H,29,34)
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n/an/a 2n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50306128
PNG
(1-(pyridin-3-ylmethyl)-3-(6-(5-(trifluoromethyl)sp...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(NC(=O)NCc4cccnc4)nn3)CCc12
Show InChI InChI=1S/C25H25F3N6O2/c26-25(27,28)19-4-1-5-20-18(19)8-9-24(36-20)10-13-34(14-11-24)22-7-6-21(32-33-22)31-23(35)30-16-17-3-2-12-29-15-17/h1-7,12,15H,8-11,13-14,16H2,(H2,30,31,32,35)
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n/an/a 2n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306124
PNG
(6-(5-chlorospiro[chroman-2,4'-piperidine]-1'-yl)-N...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(Cl)cccc1O2)c1cccnc1
Show InChI InChI=1S/C25H26ClN5O3/c26-19-4-1-5-22-18(19)8-9-25(34-22)10-13-31(14-11-25)23-7-6-20(29-30-23)24(33)28-16-21(32)17-3-2-12-27-15-17/h1-7,12,15,21,32H,8-11,13-14,16H2,(H,28,33)
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n/an/a 2n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase 1


(Homo sapiens (Human))
BDBM50306127
PNG
(6-(5,8-difluorospiro[chroman-2,4'-piperidine]-1'-y...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC2(CC1)CCc1c(F)ccc(F)c1O2)c1cccnc1
Show InChI InChI=1S/C25H25F2N5O3/c26-18-3-4-19(27)23-17(18)7-8-25(35-23)9-12-32(13-10-25)22-6-5-20(30-31-22)24(34)29-15-21(33)16-2-1-11-28-14-16/h1-6,11,14,21,33H,7-10,12-13,15H2,(H,29,34)
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n/an/a 2n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50306132
PNG
(1'-(6-(5-(2-(pyridin-3-yl)ethyl)-1,3,4-oxadiazol-2...)
Show SMILES FC(F)(F)c1cccc2OC3(CCN(CC3)c3ccc(nn3)-c3nnc(CCc4cccnc4)o3)CCc12
Show InChI InChI=1S/C27H25F3N6O2/c28-27(29,30)20-4-1-5-22-19(20)10-11-26(38-22)12-15-36(16-13-26)23-8-7-21(32-33-23)25-35-34-24(37-25)9-6-18-3-2-14-31-17-18/h1-5,7-8,14,17H,6,9-13,15-16H2
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n/an/a 2n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50306125
PNG
(CHEMBL595255 | N-(2-hydroxy-2-(pyridin-3-yl)ethyl)...)
Show SMILES Cc1cccc2OC3(CCN(CC3)c3ccc(nn3)C(=O)NCC(O)c3cccnc3)CCc12
Show InChI InChI=1S/C26H29N5O3/c1-18-4-2-6-23-20(18)9-10-26(34-23)11-14-31(15-12-26)24-8-7-21(29-30-24)25(33)28-17-22(32)19-5-3-13-27-16-19/h2-8,13,16,22,32H,9-12,14-15,17H2,1H3,(H,28,33)
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Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of SCD1 in mouse microsomal liver S9 microsomal fraction assessed as conversion of [14C]stearate to [14C]oleate after 60 mins


Bioorg Med Chem Lett 20: 746-54 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.043
BindingDB Entry DOI: 10.7270/Q28C9WBJ
More data for this
Ligand-Target Pair
Acyl-CoA desaturase 1


(Mus musculus)
BDBM50304943
PNG
(CHEMBL590374 | N-(2-hydroxy-2-phenylethyl)-6-(4-(2...)
Show SMILES OC(CNC(=O)c1ccc(nn1)N1CCC(CC1)C(=O)c1ccccc1C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C26H25F3N4O3/c27-26(28,29)20-9-5-4-8-19(20)24(35)18-12-14-33(15-13-18)23-11-10-21(31-32-23)25(36)30-16-22(34)17-6-2-1-3-7-17/h1-11,18,22,34H,12-16H2,(H,30,36)
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n/an/a 2n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins


Bioorg Med Chem Lett 20: 341-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.10.101
BindingDB Entry DOI: 10.7270/Q23X86R7
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388382
PNG
(CHEMBL2057956)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3cc(cn3)C(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C26H24ClN3O5/c1-33-23-7-3-5-18(25(23)34-2)24-19-13-17(27)8-9-20(19)30-11-4-6-21(30)22(35-24)10-12-29-15-16(14-28-29)26(31)32/h3-9,11,13-15,22,24H,10,12H2,1-2H3,(H,31,32)/t22-,24-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388368
PNG
(CHEMBL2057629)
Show SMILES COc1cccc([C@H]2O[C@H](CCC(=O)N3CC(C3)C(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C27H27ClN2O6/c1-34-23-7-3-5-18(26(23)35-2)25-19-13-17(28)8-9-20(19)30-12-4-6-21(30)22(36-25)10-11-24(31)29-14-16(15-29)27(32)33/h3-9,12-13,16,22,25H,10-11,14-15H2,1-2H3,(H,32,33)/t22-,25-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388374
PNG
(CHEMBL2057635)
Show SMILES COc1cccc([C@H]2O[C@H](CCC(=O)N3CCN(CC(O)=O)C(=O)C3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C29H30ClN3O7/c1-38-24-7-3-5-19(29(24)39-2)28-20-15-18(30)8-9-21(20)33-12-4-6-22(33)23(40-28)10-11-25(34)31-13-14-32(17-27(36)37)26(35)16-31/h3-9,12,15,23,28H,10-11,13-14,16-17H2,1-2H3,(H,36,37)/t23-,28-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388362
PNG
(CHEMBL2057623)
Show SMILES COc1cccc([C@H]2O[C@H](CC(=O)NCC(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C24H23ClN2O6/c1-31-19-7-3-5-15(24(19)32-2)23-16-11-14(25)8-9-17(16)27-10-4-6-18(27)20(33-23)12-21(28)26-13-22(29)30/h3-11,20,23H,12-13H2,1-2H3,(H,26,28)(H,29,30)/t20-,23-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388360
PNG
(CHEMBL2057621)
Show SMILES COc1cccc([C@H]2O[C@H](CC(=O)N3CCC[C@@H](C3)C(O)=O)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C28H29ClN2O6/c1-35-23-9-3-7-19(27(23)36-2)26-20-14-18(29)10-11-21(20)31-13-5-8-22(31)24(37-26)15-25(32)30-12-4-6-17(16-30)28(33)34/h3,5,7-11,13-14,17,24,26H,4,6,12,15-16H2,1-2H3,(H,33,34)/t17-,24+,26+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388366
PNG
(CHEMBL2057627)
Show SMILES COc1cccc([C@H]2O[C@H](CCC(=O)N3CCC(CC(O)=O)CC3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C30H33ClN2O6/c1-37-26-7-3-5-21(30(26)38-2)29-22-18-20(31)8-9-23(22)33-14-4-6-24(33)25(39-29)10-11-27(34)32-15-12-19(13-16-32)17-28(35)36/h3-9,14,18-19,25,29H,10-13,15-17H2,1-2H3,(H,35,36)/t25-,29-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388390
PNG
(CHEMBL2057964)
Show SMILES COc1cccc([C@H]2O[C@H](CCn3nnc(COC(C)(C)C(O)=O)n3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C28H30ClN5O6/c1-28(2,27(35)36)39-16-24-30-32-34(31-24)14-12-22-21-8-6-13-33(21)20-11-10-17(29)15-19(20)25(40-22)18-7-5-9-23(37-3)26(18)38-4/h5-11,13,15,22,25H,12,14,16H2,1-4H3,(H,35,36)/t22-,25-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
Squalene synthetase


(Rattus norvegicus)
BDBM50388352
PNG
(CHEMBL2057272)
Show SMILES COc1cccc(C2OC(CC(=O)N3CCC(CC(O)=O)CC3)c3cccn3-c3ccc(Cl)cc23)c1OC
Show InChI InChI=1S/C29H31ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-16-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27(34)35/h3-9,12,16,18,25,28H,10-11,13-15,17H2,1-2H3,(H,34,35)
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n/an/a 2.70n/an/an/an/an/an/a



Daiichi Sankyo Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of squalene synthase in rat hepatic cells


Bioorg Med Chem 20: 3072-93 (2012)


Article DOI: 10.1016/j.bmc.2012.02.054
BindingDB Entry DOI: 10.7270/Q2B8595B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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