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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50001025   
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))
BDBM50267928
PNG
(CHEMBL4066506)
Show SMILES OCc1nsc(n1)-c1ccc(nn1)N1CCC(CC1)(c1ccc(cc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H17F6N5OS/c21-19(22,23)13-3-1-12(2-4-13)18(20(24,25)26)7-9-31(10-8-18)16-6-5-14(28-29-16)17-27-15(11-32)30-33-17/h1-6,32H,7-11H2
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n/an/a 1.20n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267930
PNG
(CHEMBL4104190)
Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(c1ccc(cc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H17F6N5O2/c21-19(22,23)13-3-1-12(2-4-13)18(20(24,25)26)7-9-31(10-8-18)16-6-5-14(28-29-16)17-27-15(11-32)30-33-17/h1-6,32H,7-11H2
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n/an/a 2.30n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267945
PNG
(CHEMBL4094042)
Show SMILES OCc1nnc(s1)-c1ccc(nn1)N1CCC(CC1)(c1ccc(cc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H17F6N5OS/c21-19(22,23)13-3-1-12(2-4-13)18(20(24,25)26)7-9-31(10-8-18)15-6-5-14(27-28-15)17-30-29-16(11-32)33-17/h1-6,32H,7-11H2
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n/an/a 2.5n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267929
PNG
(CHEMBL4086275)
Show SMILES OCc1nnc(o1)-c1ccc(nn1)N1CCC(CC1)(c1ccc(cc1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H17F6N5O2/c21-19(22,23)13-3-1-12(2-4-13)18(20(24,25)26)7-9-31(10-8-18)15-6-5-14(27-28-15)17-30-29-16(11-32)33-17/h1-6,32H,7-11H2
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n/an/a 4.70n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267946
PNG
(CHEMBL4075104)
Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC2(COc3ccccc23)C1
Show InChI InChI=1S/C18H17N5O3/c24-9-15-19-17(26-22-15)13-5-6-16(21-20-13)23-8-7-18(10-23)11-25-14-4-2-1-3-12(14)18/h1-6,24H,7-11H2
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n/an/a 6.5n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Inhibition of SCD1 (unknown origin)


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267931
PNG
(CHEMBL4070522)
Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccc(cc1)S(F)(F)(F)(F)F
Show InChI InChI=1S/C19H17F5N6O2S/c20-33(21,22,23,24)14-3-1-13(2-4-14)19(12-25)7-9-30(10-8-19)17-6-5-15(27-28-17)18-26-16(11-31)29-32-18/h1-6,31H,7-11H2
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n/an/a 9.5n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267933
PNG
(CHEMBL4092350)
Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C20H17F3N6O3/c21-20(22,23)31-14-3-1-13(2-4-14)19(12-24)7-9-29(10-8-19)17-6-5-15(26-27-17)18-25-16(11-30)28-32-18/h1-6,30H,7-11H2
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n/an/a 11n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267936
PNG
(CHEMBL4074320)
Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1cccc(Cl)c1
Show InChI InChI=1S/C19H17ClN6O2/c20-14-3-1-2-13(10-14)19(12-21)6-8-26(9-7-19)17-5-4-15(23-24-17)18-22-16(11-27)25-28-18/h1-5,10,27H,6-9,11H2
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n/an/a 15n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267934
PNG
(CHEMBL4082092)
Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H17ClN6O2/c20-14-3-1-13(2-4-14)19(12-21)7-9-26(10-8-19)17-6-5-15(23-24-17)18-22-16(11-27)25-28-18/h1-6,27H,7-11H2
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n/an/a 20n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267923
PNG
(CHEMBL4071569)
Show SMILES CC(C)(C)c1ccc(cc1)C1(CCN(CC1)c1ccc(nn1)-c1nc(CO)no1)C#N
Show InChI InChI=1S/C23H26N6O2/c1-22(2,3)16-4-6-17(7-5-16)23(15-24)10-12-29(13-11-23)20-9-8-18(26-27-20)21-25-19(14-30)28-31-21/h4-9,30H,10-14H2,1-3H3
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n/an/a 21n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267932
PNG
(CHEMBL4097690)
Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H17F3N6O2/c21-20(22,23)14-3-1-13(2-4-14)19(12-24)7-9-29(10-8-19)17-6-5-15(26-27-17)18-25-16(11-30)28-31-18/h1-6,30H,7-11H2
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n/an/a 27n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267944
PNG
(CHEMBL4084609)
Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N5O2/c20-19(21,22)18(13-4-2-1-3-5-13)8-10-27(11-9-18)16-7-6-14(24-25-16)17-23-15(12-28)26-29-17/h1-7,28H,8-12H2
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n/an/a 38n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267938
PNG
(CHEMBL4101065)
Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccccc1Cl
Show InChI InChI=1S/C19H17ClN6O2/c20-14-4-2-1-3-13(14)19(12-21)7-9-26(10-8-19)17-6-5-15(23-24-17)18-22-16(11-27)25-28-18/h1-6,27H,7-11H2
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n/an/a 80n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267924
PNG
(CHEMBL4100103)
Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H17N7O4/c20-12-19(13-1-3-14(4-2-13)26(28)29)7-9-25(10-8-19)17-6-5-15(22-23-17)18-21-16(11-27)24-30-18/h1-6,27H,7-11H2
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n/an/a 100n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267922
PNG
(CHEMBL4062944)
Show SMILES COC1(CCN(CC1)c1ccc(nn1)-c1nc(CO)no1)c1ccccc1
Show InChI InChI=1S/C19H21N5O3/c1-26-19(14-5-3-2-4-6-14)9-11-24(12-10-19)17-8-7-15(21-22-17)18-20-16(13-25)23-27-18/h2-8,25H,9-13H2,1H3
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n/an/a 110n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267925
PNG
(CHEMBL4072613)
Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(O)(CC1)c1ccccc1
Show InChI InChI=1S/C18H19N5O3/c24-12-15-19-17(26-22-15)14-6-7-16(21-20-14)23-10-8-18(25,9-11-23)13-4-2-1-3-5-13/h1-7,24-25H,8-12H2
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n/an/a 130n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267927
PNG
(CHEMBL4083088)
Show SMILES OCc1noc(n1)-c1ccc(nn1)N1CCC(CC1)(C#N)c1ccccc1
Show InChI InChI=1S/C19H18N6O2/c20-13-19(14-4-2-1-3-5-14)8-10-25(11-9-19)17-7-6-15(22-23-17)18-21-16(12-26)24-27-18/h1-7,26H,8-12H2
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UniChem

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Article
PubMed
n/an/a 190n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair
Stearoyl-CoA desaturase


(Homo sapiens (Human))
BDBM50267926
PNG
(CHEMBL4093327)
Show SMILES NC1(CCN(CC1)c1ccc(nn1)-c1nc(CO)no1)c1ccccc1
Show InChI InChI=1S/C18H20N6O2/c19-18(13-4-2-1-3-5-13)8-10-24(11-9-18)16-7-6-14(21-22-16)17-20-15(12-25)23-26-17/h1-7,25H,8-12,19H2
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 220n/an/an/an/an/an/a



Pharmaceutical Research Division, Takeda Pharmaceutical Company Ltd., 26-1, Muraokahigashi 2-chome, Fujisawa, Kanagawa 251-8555, Japan. Electronic address: keisuke.imamura@takeda.com.

Curated by ChEMBL


Assay Description
Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver micr...


Bioorg Med Chem 25: 3768-3779 (2017)


Article DOI: 10.1016/j.bmc.2017.05.016
BindingDB Entry DOI: 10.7270/Q2Z60RJN
More data for this
Ligand-Target Pair