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Compile Data Set for Download or QSAR

Found 34 hits Enz. Inhib. hit(s) with all data for entry = 50011564   
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
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)
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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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))		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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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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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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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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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))		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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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))		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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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
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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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))		BDBM50548671
PNG
(CHEMBL4797071)
Show SMILES CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CCC4)ccn3)nn2)nn1
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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))		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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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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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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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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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
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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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))		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
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
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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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
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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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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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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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
Cytochrome P450 2C19


(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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Inhibition of CYP2C19 in human liver microsomes using S-Mephenytoin as substrate measured after 45 mins in presence of NADPH by LC-MS/MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(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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Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(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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Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(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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Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate measured after 5 mins in presence of NADPH by LC-MS/MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(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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Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate measured after 10 mins in presence of NADPH by LC-MS/MS analysis

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(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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Inhibition of human ERG stably expressed in CHO cells at -80 mV by automated Qpatch electrophysiological assay

Citation and Details

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


(Homo sapiens)		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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Assay Description
Inhibition of recombinant human GLS2 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured for 20 mins by...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01398
BindingDB Entry DOI: 10.7270/Q25D8WGC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(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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Binding affinity to wild-type human partial length JAK3 JH1 catalytic domain (I781 to S1124 residues) expressed in mammalian expression system by Kin...

Citation and Details

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