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Compile Data Set for Download or QSAR

Found 60 hits with Last Name = 'gay' and Initial = 'jp'   
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))
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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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))
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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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
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404825
PNG
(1-(4-{6-[2-(pyridin-2- yl)acetamido]pyridazin-3-yl...)
Show SMILES FC(F)(F)Oc1cccc(CNC(=O)c2cn(CCCCc3ccc(NC(=O)Cc4ccccn4)nn3)nn2)c1
Show InChI InChI=1S/C26H25F3N8O3/c27-26(28,29)40-21-9-5-6-18(14-21)16-31-25(39)22-17-37(36-34-22)13-4-2-7-19-10-11-23(35-33-19)32-24(38)15-20-8-1-3-12-30-20/h1,3,5-6,8-12,14,17H,2,4,7,13,15-16H2,(H,31,39)(H,32,35,38)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM109086
PNG
(US10793535, Cmpd ID 727 | US8604016, 670 | US99382...)
Show SMILES FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)c1
Show InChI InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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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
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404911
PNG
((R)-1-(2-fluoro-4-(6-(2-(4-(3- (trifluoromethoxy)p...)
Show SMILES CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(ccn3)-c3cccc(OC(F)(F)F)c3)nn2)nn1 |r|
Show InChI InChI=1S/C26H24F4N8O3/c1-31-25(40)22-15-38(37-35-22)14-18(27)5-6-19-7-8-23(36-34-19)33-24(39)13-20-11-17(9-10-32-20)16-3-2-4-21(12-16)41-26(28,29)30/h2-4,7-12,15,18H,5-6,13-14H2,1H3,(H,31,40)(H,33,36,39)/t18-/m1/s1
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404848
PNG
(N-methyl-1-{4-[6-(2-{4-[3- (trifluoromethoxy)pheny...)
Show SMILES CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(ccn3)-c3cccc(OC(F)(F)F)c3)nn2)nn1
Show InChI InChI=1S/C26H25F3N8O3/c1-30-25(39)22-16-37(36-34-22)12-3-2-6-19-8-9-23(35-33-19)32-24(38)15-20-13-18(10-11-31-20)17-5-4-7-21(14-17)40-26(27,28)29/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,30,39)(H,32,35,38)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
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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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
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404666
PNG
(US10344025, Example 5 | US11370786, Example 5)
Show SMILES O=C(Cc1ccccc1)Nc1ccc(CCCCn2cc(nn2)C(=O)NCc2ccccc2)nn1
Show InChI InChI=1S/C26H27N7O2/c34-25(17-20-9-3-1-4-10-20)28-24-15-14-22(29-31-24)13-7-8-16-33-19-23(30-32-33)26(35)27-18-21-11-5-2-6-12-21/h1-6,9-12,14-15,19H,7-8,13,16-18H2,(H,27,35)(H,28,31,34)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM405185
PNG
(N-(pyridin-2-ylmethyl)-1-[4-(6-{2-[3- (trifluorome...)
Show SMILES FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCn3cc(nn3)C(=O)NCc3ccccn3)nn2)c1
Show InChI InChI=1S/C26H25F3N8O3/c27-26(28,29)40-21-9-5-6-18(14-21)15-24(38)32-23-11-10-19(33-35-23)7-2-4-13-37-17-22(34-36-37)25(39)31-16-20-8-1-3-12-30-20/h1,3,5-6,8-12,14,17H,2,4,7,13,15-16H2,(H,31,39)(H,32,35,38)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM405183
PNG
(N-(cyanomethyl)-1-[4-(6-{2-[3- (trifluoromethoxy)p...)
Show SMILES FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCn3cc(nn3)C(=O)NCC#N)nn2)c1
Show InChI InChI=1S/C22H21F3N8O3/c23-22(24,25)36-17-6-3-4-15(12-17)13-20(34)28-19-8-7-16(29-31-19)5-1-2-11-33-14-18(30-32-33)21(35)27-10-9-26/h3-4,6-8,12,14H,1-2,5,10-11,13H2,(H,27,35)(H,28,31,34)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
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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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
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50548670
PNG
(CHEMBL4741924)
Show SMILES CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1 |r|
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TBA

Assay Description
Inhibition of GLS1 in human A549 cells assessed as reduction in conversion of glutamine to glutamate measured after 24 hrs


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
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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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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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
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404924
PNG
((R)-1-(2-fluoro-4-(6-(2-(6-methyl-4- (trifluoromet...)
Show SMILES CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(cc(C)n3)C(F)(F)F)nn2)nn1 |r|
Show InChI InChI=1S/C21H22F4N8O2/c1-12-7-13(21(23,24)25)8-16(27-12)9-19(34)28-18-6-5-15(29-31-18)4-3-14(22)10-33-11-17(30-32-33)20(35)26-2/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,26,35)(H,28,31,34)/t14-/m1/s1
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
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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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
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50548671
PNG
(CHEMBL4797071)
Show SMILES CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM405207
PNG
(N-(2-methoxyethyl)-1-[4-(6-{2-[3- (trifluoromethox...)
Show SMILES COCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
Show InChI InChI=1S/C23H26F3N7O4/c1-36-12-10-27-22(35)19-15-33(32-30-19)11-3-2-6-17-8-9-20(31-29-17)28-21(34)14-16-5-4-7-18(13-16)37-23(24,25)26/h4-5,7-9,13,15H,2-3,6,10-12,14H2,1H3,(H,27,35)(H,28,31,34)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404928
PNG
((R)-1-(4-(6-(2-(4-(3,3- difluorocyclobutoxy)pyridi...)
Show SMILES CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1 |r|
Show InChI InChI=1S/C23H25F3N8O3/c1-27-22(36)19-13-34(33-31-19)12-14(24)2-3-15-4-5-20(32-30-15)29-21(35)9-16-8-17(6-7-28-16)37-18-10-23(25,26)11-18/h4-8,13-14,18H,2-3,9-12H2,1H3,(H,27,36)(H,29,32,35)/t14-/m1/s1
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50400050
PNG
(CHEMBL2177757 | US10793535, Cmpd ID 1 | US11191732...)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
Show InChI InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50548670
PNG
(CHEMBL4741924)
Show SMILES CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1 |r|
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404813
PNG
(N-methyl-1-[4-(6-{2-[3- (trifluoromethoxy)phenyl]a...)
Show SMILES CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
Show InChI InChI=1S/C21H22F3N7O3/c1-25-20(33)17-13-31(30-28-17)10-3-2-6-15-8-9-18(29-27-15)26-19(32)12-14-5-4-7-16(11-14)34-21(22,23)24/h4-5,7-9,11,13H,2-3,6,10,12H2,1H3,(H,25,33)(H,26,29,32)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404910
PNG
((R)-1-(2-fluoro-4-(6-(2-(pyridin-2- yl)acetamido)p...)
Show SMILES CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1 |r|
Show InChI InChI=1S/C19H21FN8O2/c1-21-19(30)16-12-28(27-25-16)11-13(20)5-6-14-7-8-17(26-24-14)23-18(29)10-15-4-2-3-9-22-15/h2-4,7-9,12-13H,5-6,10-11H2,1H3,(H,21,30)(H,23,26,29)/t13-/m1/s1
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Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
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
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404866
PNG
(N-methyl-1-(4-(6-(2-(4- (trifluoromethyl)pyridin-2...)
Show SMILES CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(ccn3)C(F)(F)F)nn2)nn1
Show InChI InChI=1S/C20H21F3N8O2/c1-24-19(33)16-12-31(30-28-16)9-3-2-4-14-5-6-17(29-27-14)26-18(32)11-15-10-13(7-8-25-15)20(21,22)23/h5-8,10,12H,2-4,9,11H2,1H3,(H,24,33)(H,26,29,32)
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Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404915
PNG
((R)-1-(2-fluoro-4-(6-(2-(4- (trifluoromethyl)pyrid...)
Show SMILES CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(ccn3)C(F)(F)F)nn2)nn1 |r|
Show InChI InChI=1S/C20H20F4N8O2/c1-25-19(34)16-11-32(31-29-16)10-13(21)2-3-14-4-5-17(30-28-14)27-18(33)9-15-8-12(6-7-26-15)20(22,23)24/h4-8,11,13H,2-3,9-10H2,1H3,(H,25,34)(H,27,30,33)/t13-/m1/s1
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Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404917
PNG
(1-(4-(6-(2-(4-(3,3- difluorocyclobutoxy)pyridin-2-...)
Show SMILES CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1
Show InChI InChI=1S/C23H26F2N8O3/c1-26-22(35)19-14-33(32-30-19)9-3-2-4-15-5-6-20(31-29-15)28-21(34)11-16-10-17(7-8-27-16)36-18-12-23(24,25)13-18/h5-8,10,14,18H,2-4,9,11-13H2,1H3,(H,26,35)(H,28,31,34)
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Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404881
PNG
(N-methyl-1-(4-(6-(2-(4-(2,2,2- trifluoroethoxy)pyr...)
Show SMILES CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OCC(F)(F)F)ccn3)nn2)nn1
Show InChI InChI=1S/C21H23F3N8O3/c1-25-20(34)17-12-32(31-29-17)9-3-2-4-14-5-6-18(30-28-14)27-19(33)11-15-10-16(7-8-26-15)35-13-21(22,23)24/h5-8,10,12H,2-4,9,11,13H2,1H3,(H,25,34)(H,27,30,33)
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Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
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


(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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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))
BDBM50116773
PNG
(CHEMBL3608795)
Show SMILES Fc1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C13H9ClFN3/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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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))
BDBM50116772
PNG
(CHEMBL3608794)
Show SMILES Fc1cccc(Nc2n[nH]c3ccccc23)c1
Show InChI InChI=1S/C13H10FN3/c14-9-4-3-5-10(8-9)15-13-11-6-1-2-7-12(11)16-17-13/h1-8H,(H2,15,16,17)
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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
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404912
PNG
((S)-1-(2-fluoro-4-(6-(2-(pyridin-2- yl)acetamido)p...)
Show SMILES CNC(=O)c1cn(C[C@@H](F)CCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1 |r|
Show InChI InChI=1S/C19H21FN8O2/c1-21-19(30)16-12-28(27-25-16)11-13(20)5-6-14-7-8-17(26-24-14)23-18(29)10-15-4-2-3-9-22-15/h2-4,7-9,12-13H,5-6,10-11H2,1H3,(H,21,30)(H,23,26,29)/t13-/m0/s1
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Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))
BDBM50116704
PNG
(CHEMBL3608695)
Show SMILES Nc1ccc(F)cc1C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C13H10ClFN2O/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
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM405197
PNG
(N-methyl-1-(4-{6-[2-(pyridin-3- yl)acetamido]pyrid...)
Show SMILES CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccnc3)nn2)nn1
Show InChI InChI=1S/C19H22N8O2/c1-20-19(29)16-13-27(26-24-16)10-3-2-6-15-7-8-17(25-23-15)22-18(28)11-14-5-4-9-21-12-14/h4-5,7-9,12-13H,2-3,6,10-11H2,1H3,(H,20,29)(H,22,25,28)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM404823
PNG
(N-methyl-1-(4-{6-[2-(pyridin-2- yl)acetamido]pyrid...)
Show SMILES CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1
Show InChI InChI=1S/C19H22N8O2/c1-20-19(29)16-13-27(26-24-16)11-5-3-6-14-8-9-17(25-23-14)22-18(28)12-15-7-2-4-10-21-15/h2,4,7-10,13H,3,5-6,11-12H2,1H3,(H,20,29)(H,22,25,28)
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Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))
BDBM50116771
PNG
(CHEMBL3608793)
Show SMILES Clc1cccc(Nc2n[nH]c3ccccc23)c1
Show InChI InChI=1S/C13H10ClN3/c14-9-4-3-5-10(8-9)15-13-11-6-1-2-7-12(11)16-17-13/h1-8H,(H2,15,16,17)
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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
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM405184
PNG
(N-(2-hydroxyethyl)-1-[4-(6-{2-[3- (trifluoromethox...)
Show SMILES OCCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
Show InChI InChI=1S/C22H24F3N7O4/c23-22(24,25)36-17-6-3-4-15(12-17)13-20(34)27-19-8-7-16(28-30-19)5-1-2-10-32-14-18(29-31-32)21(35)26-9-11-33/h3-4,6-8,12,14,33H,1-2,5,9-11,13H2,(H,26,35)(H,27,30,34)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM405182
PNG
(N-(propan-2-yl)-1-[4-(6-{2-[3- (trifluoromethoxy)p...)
Show SMILES CC(C)NC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
Show InChI InChI=1S/C23H26F3N7O3/c1-15(2)27-22(35)19-14-33(32-30-19)11-4-3-7-17-9-10-20(31-29-17)28-21(34)13-16-6-5-8-18(12-16)36-23(24,25)26/h5-6,8-10,12,14-15H,3-4,7,11,13H2,1-2H3,(H,27,35)(H,28,31,34)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM405205
PNG
(N-(2-hydroxy-2-methylpropyl)-1-[4- (6-{2-[3- (trif...)
Show SMILES CC(C)(O)CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
Show InChI InChI=1S/C24H28F3N7O4/c1-23(2,37)15-28-22(36)19-14-34(33-31-19)11-4-3-7-17-9-10-20(32-30-17)29-21(35)13-16-6-5-8-18(12-16)38-24(25,26)27/h5-6,8-10,12,14,37H,3-4,7,11,13,15H2,1-2H3,(H,28,36)(H,29,32,35)
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TBA

Assay Description
Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Acyl-CoA (8-3)-desaturase


(Homo sapiens (Human))
BDBM50116781
PNG
(CHEMBL2263369)
Show SMILES Nc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C13H10ClFN2O/c14-10-7-8(5-6-11(10)15)17-13(18)9-3-1-2-4-12(9)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


(Homo sapiens (Human))
BDBM50116770
PNG
(CHEMBL3608704)
Show SMILES Clc1cccc(NC2CCc3ccccc23)c1
Show InChI InChI=1S/C15H14ClN/c16-12-5-3-6-13(10-12)17-15-9-8-11-4-1-2-7-14(11)15/h1-7,10,15,17H,8-9H2
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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


(Homo sapiens (Human))
BDBM50116705
PNG
(CHEMBL460481)
Show SMILES Oc1ccccc1C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C13H10ClNO2/c14-9-4-3-5-10(8-9)15-13(17)11-6-1-2-7-12(11)16/h1-8,16H,(H,15,17)
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n/an/a 174n/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))
BDBM50116780
PNG
(CHEMBL3608803)
Show SMILES Nc1ccccc1C(=O)Nc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C13H10Cl2N2O/c14-8-5-9(15)7-10(6-8)17-13(18)11-3-1-2-4-12(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


(Homo sapiens (Human))
BDBM50116777
PNG
(CHEMBL3608799)
Show SMILES FC(F)(F)c1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C14H9ClF3N3/c15-9-2-1-3-10(7-9)19-13-11-6-8(14(16,17)18)4-5-12(11)20-21-13/h1-7H,(H2,19,20,21)
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n/an/a 254n/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))
BDBM50116769
PNG
(CHEMBL3608703)
Show SMILES Clc1cccc(Nc2ncnc3sccc23)c1
Show InChI InChI=1S/C12H8ClN3S/c13-8-2-1-3-9(6-8)16-11-10-4-5-17-12(10)15-7-14-11/h1-7H,(H,14,15,16)
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n/an/a 260n/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))
BDBM50116712
PNG
(CHEMBL3608701)
Show SMILES Clc1cccc(Nc2nccc3occc23)c1
Show InChI InChI=1S/C13H9ClN2O/c14-9-2-1-3-10(8-9)16-13-11-5-7-17-12(11)4-6-15-13/h1-8H,(H,15,16)
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n/an/a 371n/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))
BDBM50116707
PNG
(CHEMBL3608693)
Show SMILES Nc1ccccc1C(=O)Nc1cccc(F)c1
Show InChI InChI=1S/C13H11FN2O/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 516n/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))
BDBM50116706
PNG
(CHEMBL3608694)
Show SMILES CC(C)c1cccc(NC(=O)c2ccccc2N)c1
Show InChI InChI=1S/C16H18N2O/c1-11(2)12-6-5-7-13(10-12)18-16(19)14-8-3-4-9-15(14)17/h3-11H,17H2,1-2H3,(H,18,19)
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n/an/a 843n/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
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