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Compile Data Set for Download or QSAR

Found 106 hits Enz. Inhib. hit(s) with Target = 'Acyl-CoA (8-3)-desaturase'   
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 (8-3)-desaturase


(Homo sapiens (Human))		BDBM50245999
PNG
(CHEMBL4084502)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(Cl)cc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H12ClFN2O2/c1-10-16(12-2-4-14(19)5-3-12)23-17(22)21(10)15-7-11(9-20)6-13(18)8-15/h2-8,10,16H,1H3/t10-,16+/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50245999
PNG
(CHEMBL4084502)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(Cl)cc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H12ClFN2O2/c1-10-16(12-2-4-14(19)5-3-12)23-17(22)21(10)15-7-11(9-20)6-13(18)8-15/h2-8,10,16H,1H3/t10-,16+/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50576738
PNG
(CHEMBL4856454)
Show SMILES Fc1ccc2nc(c(-c3cnn(CCC(F)(F)F)c3)c(=O)n2c1)C(F)(F)F
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TBA

Assay Description
Inhibition of Delta-5-desaturase (unknown origin) expressed in HEK2936E cell membrane incubated for 1 hr by DGLA-CoA and Arachidonyl-CoA mass spectro...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00394
BindingDB Entry DOI: 10.7270/Q2KH0S4C
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50576739
PNG
(CHEMBL4879015)
Show SMILES Cc1cc2nc(c(-c3cnn(CC(F)(F)C(F)(F)F)c3)c(=O)n2cc1Cl)C(F)(F)F
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TBA

Assay Description
Inhibition of Delta-5-desaturase (unknown origin) expressed in HEK2936E cell membrane incubated for 1 hr by DGLA-CoA and Arachidonyl-CoA mass spectro...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00394
BindingDB Entry DOI: 10.7270/Q2KH0S4C
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50615159
PNG
(CHEMBL5278664)
Show SMILES C[C@@H]1[C@H](OC(=O)N1c1cc(cc(c1)C#N)C#N)c1ccc(F)cc1 |r|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50245998
PNG
(CHEMBL4064555)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(cc(c1)C#N)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C18H12FN3O2/c1-11-17(14-2-4-15(19)5-3-14)24-18(23)22(11)16-7-12(9-20)6-13(8-16)10-21/h2-8,11,17H,1H3/t11-,17+/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50245998
PNG
(CHEMBL4064555)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(cc(c1)C#N)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C18H12FN3O2/c1-11-17(14-2-4-15(19)5-3-14)24-18(23)22(11)16-7-12(9-20)6-13(8-16)10-21/h2-8,11,17H,1H3/t11-,17+/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50576734
PNG
(CHEMBL4874614)
Show SMILES CN(C(F)=O)c1ccn2c(c1)nc(c(-c1cnn(CC(F)(F)C(F)(F)F)c1)c2=O)C(F)(F)F
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TBA

Assay Description
Inhibition of Delta-5-desaturase (unknown origin) expressed in HEK2936E cell membrane incubated for 1 hr by DGLA-CoA and Arachidonyl-CoA mass spectro...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00394
BindingDB Entry DOI: 10.7270/Q2KH0S4C
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50576736
PNG
(CHEMBL4872983)
Show SMILES Cc1ccc2nc(c(-c3cnn(CC(F)(F)C(F)(F)F)c3)c(=O)n2c1)C(F)(F)F
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TBA

Assay Description
Inhibition of Delta-5-desaturase (unknown origin) expressed in HEK2936E cell membrane incubated for 1 hr by DGLA-CoA and Arachidonyl-CoA mass spectro...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00394
BindingDB Entry DOI: 10.7270/Q2KH0S4C
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50535222
PNG
(CHEMBL4439992)
Show SMILES CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
Show InChI InChI=1S/C18H16F3N3O3S2/c1-11(25)22-6-7-29-17-23-15-9-28-8-14(15)16(26)24(17)12-2-4-13(5-3-12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)
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n/an/a 1.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells using [14C]DGLA as substrate preincubated for 30 mins followed by substrate addition measured after 3 hrs

ACS Med Chem Lett 7: 868-72 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00241
BindingDB Entry DOI: 10.7270/Q2FN19QQ
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50576737
PNG
(CHEMBL4855704)
Show SMILES Fc1ccc2nc(c(-c3cnn(CC(F)(F)C(F)(F)F)c3)c(=O)n2c1)C(F)(F)F
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TBA

Assay Description
Inhibition of Delta-5-desaturase (unknown origin) expressed in HEK2936E cell membrane incubated for 1 hr by DGLA-CoA and Arachidonyl-CoA mass spectro...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00394
BindingDB Entry DOI: 10.7270/Q2KH0S4C
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50535222
PNG
(CHEMBL4439992)
Show SMILES CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
Show InChI InChI=1S/C18H16F3N3O3S2/c1-11(25)22-6-7-29-17-23-15-9-28-8-14(15)16(26)24(17)12-2-4-13(5-3-12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)
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Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of D5D in rat RLN10 cells using [14C]DGLA as substrate preincubated for 30 mins followed by substrate addition measured after 3 hrs

ACS Med Chem Lett 7: 868-72 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00241
BindingDB Entry DOI: 10.7270/Q2FN19QQ
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50576735
PNG
(CHEMBL4868627)
Show SMILES FC(F)(F)CCn1cc(cn1)-c1c(nc2ccc(Cl)cn2c1=O)C(F)(F)F
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n/an/a 2.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Delta-5-desaturase (unknown origin) expressed in HEK2936E cell membrane incubated for 1 hr by DGLA-CoA and Arachidonyl-CoA mass spectro...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00394
BindingDB Entry DOI: 10.7270/Q2KH0S4C
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246049
PNG
(CHEMBL4102458)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(F)cc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H12F2N2O2/c1-10-16(12-2-4-13(18)5-3-12)23-17(22)21(10)15-7-11(9-20)6-14(19)8-15/h2-8,10,16H,1H3/t10-,16+/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246049
PNG
(CHEMBL4102458)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cc(F)cc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H12F2N2O2/c1-10-16(12-2-4-13(18)5-3-12)23-17(22)21(10)15-7-11(9-20)6-14(19)8-15/h2-8,10,16H,1H3/t10-,16+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246023
PNG
(CHEMBL4060775)
Show SMILES COc1cccc(c1)N1CC(OC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H14FNO3/c1-20-14-4-2-3-13(9-14)18-10-15(21-16(18)19)11-5-7-12(17)8-6-11/h2-9,15H,10H2,1H3
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n/an/a 4.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50116774
PNG
(CHEMBL3608796)
Show SMILES Clc1cccc(Nc2n[nH]c3ccc(Cl)cc23)c1
Show InChI InChI=1S/C13H9Cl2N3/c14-8-2-1-3-10(6-8)16-13-11-7-9(15)4-5-12(11)17-18-13/h1-7H,(H2,16,17,18)
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n/an/a 5n/an/an/an/an/an/a



Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of liver delta-5 desaturase (unknown origin)

Bioorg Med Chem Lett 25: 3836-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.066
BindingDB Entry DOI: 10.7270/Q2MP552Z
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246000
PNG
(CHEMBL4070383)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246000
PNG
(CHEMBL4070383)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m0/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50116776
PNG
(CHEMBL3608798)
Show SMILES Cc1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C14H12ClN3/c1-9-5-6-13-12(7-9)14(18-17-13)16-11-4-2-3-10(15)8-11/h2-8H,1H3,(H2,16,17,18)
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n/an/a 6n/an/an/an/an/an/a



Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of liver delta-5 desaturase (unknown origin)

Bioorg Med Chem Lett 25: 3836-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.066
BindingDB Entry DOI: 10.7270/Q2MP552Z
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50116778
PNG
(CHEMBL3608800)
Show SMILES COc1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C14H12ClN3O/c1-19-11-5-6-13-12(8-11)14(18-17-13)16-10-4-2-3-9(15)7-10/h2-8H,1H3,(H2,16,17,18)
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n/an/a 8n/an/an/an/an/an/a



Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of liver delta-5 desaturase (unknown origin)

Bioorg Med Chem Lett 25: 3836-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.066
BindingDB Entry DOI: 10.7270/Q2MP552Z
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246023
PNG
(CHEMBL4060775)
Show SMILES COc1cccc(c1)N1CC(OC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H14FNO3/c1-20-14-4-2-3-13(9-14)18-10-15(21-16(18)19)11-5-7-12(17)8-6-11/h2-9,15H,10H2,1H3
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n/an/a 8.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246000
PNG
(CHEMBL4070383)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m0/s1
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n/an/a 8.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246000
PNG
(CHEMBL4070383)
Show SMILES C[C@H]1[C@@H](OC(=O)N1c1cccc(c1)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H13FN2O2/c1-11-16(13-5-7-14(18)8-6-13)22-17(21)20(11)15-4-2-3-12(9-15)10-19/h2-9,11,16H,1H3/t11-,16+/m0/s1
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n/an/a 8.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM3263
PNG
(4-Anilino quinazoline deriv. 14 | CHEMBL329672 | C...)
Show SMILES Clc1cccc(Nc2ncnc3ccccc23)c1
Show InChI InChI=1S/C14H10ClN3/c15-10-4-3-5-11(8-10)18-14-12-6-1-2-7-13(12)16-9-17-14/h1-9H,(H,16,17,18)
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n/an/a 11n/an/an/an/an/an/a



Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of liver delta-5 desaturase (unknown origin)

Bioorg Med Chem Lett 25: 3836-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.066
BindingDB Entry DOI: 10.7270/Q2MP552Z
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246076
PNG
(CHEMBL4063561)
Show SMILES Oc1cc(CN2CC(OC2=O)c2ccccc2)c(Cl)cc1Cl
Show InChI InChI=1S/C16H13Cl2NO3/c17-12-7-13(18)14(20)6-11(12)8-19-9-15(22-16(19)21)10-4-2-1-3-5-10/h1-7,15,20H,8-9H2
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n/an/a 12n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246045
PNG
(CHEMBL4090490)
Show SMILES COc1ccc(OC)c(c1)N1CC(OC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H16FNO4/c1-21-13-7-8-15(22-2)14(9-13)19-10-16(23-17(19)20)11-3-5-12(18)6-4-11/h3-9,16H,10H2,1-2H3
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n/an/a 13n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50116702
PNG
(CHEMBL3608697)
Show SMILES COc1ccc(O)c(c1)C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C14H12ClNO3/c1-19-11-5-6-13(17)12(8-11)14(18)16-10-4-2-3-9(15)7-10/h2-8,17H,1H3,(H,16,18)
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n/an/a 15n/an/an/an/an/an/a



Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of liver delta-5 desaturase (unknown origin)

Bioorg Med Chem Lett 25: 3836-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.066
BindingDB Entry DOI: 10.7270/Q2MP552Z
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50116709
PNG
(CHEMBL3608700)
Show SMILES Clc1cccc(Nc2cccc3ccccc23)c1
Show InChI InChI=1S/C16H12ClN/c17-13-7-4-8-14(11-13)18-16-10-3-6-12-5-1-2-9-15(12)16/h1-11,18H
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n/an/a 17n/an/an/an/an/an/a



Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of liver delta-5 desaturase (unknown origin)

Bioorg Med Chem Lett 25: 3836-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.066
BindingDB Entry DOI: 10.7270/Q2MP552Z
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50116700
PNG
(CHEMBL3608699)
Show SMILES Clc1cccc(Nc2ccnc3ccccc23)c1
Show InChI InChI=1S/C15H11ClN2/c16-11-4-3-5-12(10-11)18-15-8-9-17-14-7-2-1-6-13(14)15/h1-10H,(H,17,18)
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n/an/a 18n/an/an/an/an/an/a



Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of liver delta-5 desaturase (unknown origin)

Bioorg Med Chem Lett 25: 3836-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.066
BindingDB Entry DOI: 10.7270/Q2MP552Z
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50246045
PNG
(CHEMBL4090490)
Show SMILES COc1ccc(OC)c(c1)N1CC(OC1=O)c1ccc(F)cc1
Show InChI InChI=1S/C17H16FNO4/c1-21-13-7-8-15(22-2)14(9-13)19-10-16(23-17(19)20)11-3-5-12(18)6-4-11/h3-9,16H,10H2,1-2H3
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n/an/a 18n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid add...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50535222
PNG
(CHEMBL4439992)
Show SMILES CC(=O)NCCSc1nc2cscc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
Show InChI InChI=1S/C18H16F3N3O3S2/c1-11(25)22-6-7-29-17-23-15-9-28-8-14(15)16(26)24(17)12-2-4-13(5-3-12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)
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n/an/a 19n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of D5D in Sprague-Dawley rat liver microsomes using [14C]DGLA as substrate preincubated for 5 mins measured after 120 mins

ACS Med Chem Lett 7: 868-72 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00241
BindingDB Entry DOI: 10.7270/Q2FN19QQ
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50116775
PNG
(CHEMBL3608797)
Show SMILES Clc1cccc(Nc2n[nH]c3ccc(Br)cc23)c1
Show InChI InChI=1S/C13H9BrClN3/c14-8-4-5-12-11(6-8)13(18-17-12)16-10-3-1-2-9(15)7-10/h1-7H,(H2,16,17,18)
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n/an/a 21n/an/an/an/an/an/a



Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of liver delta-5 desaturase (unknown origin)

Bioorg Med Chem Lett 25: 3836-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.066
BindingDB Entry DOI: 10.7270/Q2MP552Z
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246007
PNG
(CHEMBL4104260)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1cccc(Cl)c1
Show InChI InChI=1S/C15H11ClFNO2/c16-11-2-1-3-13(8-11)18-9-14(20-15(18)19)10-4-6-12(17)7-5-10/h1-8,14H,9H2
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n/an/a 23n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50116708
PNG
(CHEMBL2263368)
Show SMILES Nc1ccccc1C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C13H11ClN2O/c14-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)15/h1-8H,15H2,(H,16,17)
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n/an/a 26n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of D5D in rat RLN10 cells using [14C]DGLA as substrate preincubated for 30 mins followed by substrate addition measured after 3 hrs

ACS Med Chem Lett 7: 868-72 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00241
BindingDB Entry DOI: 10.7270/Q2FN19QQ
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50116708
PNG
(CHEMBL2263368)
Show SMILES Nc1ccccc1C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C13H11ClN2O/c14-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)15/h1-8H,15H2,(H,16,17)
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n/an/a 29n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of D5D in human HepG2 cells using [14C]DGLA as substrate preincubated for 30 mins followed by substrate addition measured after 3 hrs

ACS Med Chem Lett 7: 868-72 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00241
BindingDB Entry DOI: 10.7270/Q2FN19QQ
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50257919
PNG
(CHEMBL493960 | N-(2-(7-(3,4-dichlorobenzylamino)-3...)
Show SMILES COc1ccc(cc1)-c1nc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2n(CCNC(C)=O)c1=O
Show InChI InChI=1S/C26H24Cl2N4O3/c1-16(33)29-11-12-32-24-14-19(30-15-17-3-9-21(27)22(28)13-17)6-10-23(24)31-25(26(32)34)18-4-7-20(35-2)8-5-18/h3-10,13-14,30H,11-12,15H2,1-2H3,(H,29,33)
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n/an/a>30n/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta5-desaturase

Bioorg Med Chem Lett 19: 2048-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.019
BindingDB Entry DOI: 10.7270/Q2XG9R1S
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50257808
PNG
(CHEMBL495001 | N-(2-(6-(3,4-dichlorobenzylamino)-3...)
Show SMILES CC(=O)NCCn1c2nc(NCc3ccc(Cl)c(Cl)c3)ccc2nc(-c2cccnc2)c1=O
Show InChI InChI=1S/C23H20Cl2N6O2/c1-14(32)27-9-10-31-22-19(29-21(23(31)33)16-3-2-8-26-13-16)6-7-20(30-22)28-12-15-4-5-17(24)18(25)11-15/h2-8,11,13H,9-10,12H2,1H3,(H,27,32)(H,28,30)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta5-desaturase

Bioorg Med Chem Lett 19: 2048-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.019
BindingDB Entry DOI: 10.7270/Q2XG9R1S
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50257758
PNG
(3-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethyl...)
Show SMILES COc1ccc(cc1)-c1nc2ccc(NCc3cccc(c3)C(F)(F)F)nc2n(CCC(N)=O)c1=O
Show InChI InChI=1S/C25H22F3N5O3/c1-36-18-7-5-16(6-8-18)22-24(35)33(12-11-20(29)34)23-19(31-22)9-10-21(32-23)30-14-15-3-2-4-17(13-15)25(26,27)28/h2-10,13H,11-12,14H2,1H3,(H2,29,34)(H,30,32)
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n/an/a>30n/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta5-desaturase

Bioorg Med Chem Lett 19: 2048-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.019
BindingDB Entry DOI: 10.7270/Q2XG9R1S
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50257757
PNG
(3-(6-(3,4-dichlorobenzylamino)-2-(4-methoxyphenyl)...)
Show SMILES COc1ccc(cc1)-c1nc2ccc(NCc3ccc(Cl)c(Cl)c3)nc2n(CCC(N)=O)c1=O
Show InChI InChI=1S/C24H21Cl2N5O3/c1-34-16-5-3-15(4-6-16)22-24(33)31(11-10-20(27)32)23-19(29-22)8-9-21(30-23)28-13-14-2-7-17(25)18(26)12-14/h2-9,12H,10-11,13H2,1H3,(H2,27,32)(H,28,30)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta5-desaturase

Bioorg Med Chem Lett 19: 2048-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.019
BindingDB Entry DOI: 10.7270/Q2XG9R1S
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50258197
PNG
(CHEMBL495191 | N-(2-(6-(3,4-dichlorobenzylamino)-2...)
Show SMILES COc1ccc(cc1)-c1nc2ccc(NCc3ccc(Cl)c(Cl)c3)nc2n(CCNC(C)=O)c1=O
Show InChI InChI=1S/C25H23Cl2N5O3/c1-15(33)28-11-12-32-24-21(30-23(25(32)34)17-4-6-18(35-2)7-5-17)9-10-22(31-24)29-14-16-3-8-19(26)20(27)13-16/h3-10,13H,11-12,14H2,1-2H3,(H,28,33)(H,29,31)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta5-desaturase

Bioorg Med Chem Lett 19: 2048-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.019
BindingDB Entry DOI: 10.7270/Q2XG9R1S
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50258014
PNG
(CHEMBL494750 | N-(2-(2-(3,4-dichlorobenzylamino)-6...)
Show SMILES COc1ccc(cc1)-c1nc2cnc(NCc3ccc(Cl)c(Cl)c3)nc2n(CCNC(C)=O)c1=O
Show InChI InChI=1S/C24H22Cl2N6O3/c1-14(33)27-9-10-32-22-20(30-21(23(32)34)16-4-6-17(35-2)7-5-16)13-29-24(31-22)28-12-15-3-8-18(25)19(26)11-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,33)(H,28,29,31)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta5-desaturase

Bioorg Med Chem Lett 19: 2048-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.019
BindingDB Entry DOI: 10.7270/Q2XG9R1S
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50257860
PNG
(CHEMBL495194 | N-(2-(7-(3,4-dichlorobenzylamino)-3...)
Show SMILES COc1ccc(cc1)-c1nc2cnc(NCc3ccc(Cl)c(Cl)c3)cc2n(CCNC(C)=O)c1=O
Show InChI InChI=1S/C25H23Cl2N5O3/c1-15(33)28-9-10-32-22-12-23(29-13-16-3-8-19(26)20(27)11-16)30-14-21(22)31-24(25(32)34)17-4-6-18(35-2)7-5-17/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,28,33)(H,29,30)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta5-desaturase

Bioorg Med Chem Lett 19: 2048-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.019
BindingDB Entry DOI: 10.7270/Q2XG9R1S
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50257967
PNG
(CHEMBL494748 | N-(2-(7-(4-chloro-3-(trifluoromethy...)
Show SMILES COc1ccc(cc1)-c1nc2ccc(NCc3ccc(Cl)c(c3)C(F)(F)F)cc2n(CCNC(C)=O)c1=O
Show InChI InChI=1S/C27H24ClF3N4O3/c1-16(36)32-11-12-35-24-14-19(33-15-17-3-9-22(28)21(13-17)27(29,30)31)6-10-23(24)34-25(26(35)37)18-4-7-20(38-2)8-5-18/h3-10,13-14,33H,11-12,15H2,1-2H3,(H,32,36)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta5-desaturase

Bioorg Med Chem Lett 19: 2048-52 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.019
BindingDB Entry DOI: 10.7270/Q2XG9R1S
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50116703
PNG
(CHEMBL3608696)
Show SMILES Nc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C13H10Cl2N2O/c14-8-2-1-3-10(6-8)17-13(18)11-7-9(15)4-5-12(11)16/h1-7H,16H2,(H,17,18)
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of liver delta-5 desaturase (unknown origin)

Bioorg Med Chem Lett 25: 3836-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.066
BindingDB Entry DOI: 10.7270/Q2MP552Z
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50245997
PNG
(CHEMBL4072166)
Show SMILES Cn1c2ccccc2n(Cc2cc(O)c(Cl)cc2Cl)c1=O
Show InChI InChI=1S/C15H12Cl2N2O2/c1-18-12-4-2-3-5-13(12)19(15(18)21)8-9-6-14(20)11(17)7-10(9)16/h2-7,20H,8H2,1H3
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246047
PNG
(CHEMBL4097127)
Show SMILES CCn1cc(C(=O)N(C)C(C)c2ccc(F)cc2)c2ccccc12
Show InChI InChI=1S/C20H21FN2O/c1-4-23-13-18(17-7-5-6-8-19(17)23)20(24)22(3)14(2)15-9-11-16(21)12-10-15/h5-14H,4H2,1-3H3
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246065
PNG
(CHEMBL4066595)
Show SMILES Fc1ccc(cc1)[C@H]1CN(C(=O)O1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C16H11FN2O2/c17-13-6-4-12(5-7-13)15-10-19(16(20)21-15)14-3-1-2-11(8-14)9-18/h1-8,15H,10H2/t15-/m1/s1
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))		BDBM50116768
PNG
(CHEMBL3608702)
Show SMILES Clc1cccc(Nc2ncnc3ccsc23)c1
Show InChI InChI=1S/C12H8ClN3S/c13-8-2-1-3-9(6-8)16-12-11-10(4-5-17-11)14-7-15-12/h1-7H,(H,14,15,16)
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Lexicon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of liver delta-5 desaturase (unknown origin)

Bioorg Med Chem Lett 25: 3836-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.066
BindingDB Entry DOI: 10.7270/Q2MP552Z
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Rattus norvegicus)		BDBM50246022
PNG
(CHEMBL4080025)
Show SMILES Fc1ccc(cc1)C1CN(C(=O)O1)c1cccc(F)c1
Show InChI InChI=1S/C15H11F2NO2/c16-11-6-4-10(5-7-11)14-9-18(15(19)20-14)13-3-1-2-12(17)8-13/h1-8,14H,9H2
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Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 ...

J Med Chem 60: 8963-8981 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01210
BindingDB Entry DOI: 10.7270/Q23N25S7
More data for this
Ligand-Target Pair
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