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Compile Data Set for Download or QSAR

Found 125 hits with Last Name = 'quesada' and Initial = 'mj'   
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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200622
PNG
(CHEMBL3917975)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200572
PNG
(CHEMBL3889955)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(cc1)C(F)(F)F)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H22ClF3N4O/c1-16(18-6-10-20(26)11-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-8-19(9-5-17)25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200569
PNG
(CHEMBL3946146)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H23ClF2N4O2/c1-16(18-6-8-19(26)9-7-18)30-23(33)13-12-22-31-21-3-2-14-29-24(21)32(22)15-17-4-10-20(11-5-17)34-25(27)28/h2-11,14,16,25H,12-13,15H2,1H3,(H,30,33)/t16-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200579
PNG
(CHEMBL3917466)
Show SMILES C[C@H](NC(=O)CSc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H20F4N4O2S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-35-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)34-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50187693
PNG
(CHEMBL3186509)
Show SMILES Clc1cc(Cl)cc(COC(=O)N2CCN(CCC(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1
Show InChI InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200582
PNG
(CHEMBL3944813)
Show SMILES COc1ccc(Cn2c(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)nc3cccnc23)cc1 |r|
Show InChI InChI=1S/C25H25ClN4O2/c1-17(19-7-9-20(26)10-8-19)28-24(31)14-13-23-29-22-4-3-15-27-25(22)30(23)16-18-5-11-21(32-2)12-6-18/h3-12,15,17H,13-14,16H2,1-2H3,(H,28,31)/t17-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200624
PNG
(CHEMBL3912114)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200650
PNG
(CHEMBL3926932)
Show SMILES OC[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C24H22ClFN4O2/c25-18-7-5-17(6-8-18)21(15-31)29-23(32)12-11-22-28-20-2-1-13-27-24(20)30(22)14-16-3-9-19(26)10-4-16/h1-10,13,21,31H,11-12,14-15H2,(H,29,32)/t21-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200664
PNG
(CHEMBL3983022)
Show SMILES C[C@H](NC(=O)COc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C24H20ClF3N4O3/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-34-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200666
PNG
(CHEMBL3916898)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H22F2N4O/c1-16(18-6-10-20(26)11-7-18)28-23(31)13-12-22-29-21-3-2-14-27-24(21)30(22)15-17-4-8-19(25)9-5-17/h2-11,14,16H,12-13,15H2,1H3,(H,28,31)/t16-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50514979
PNG
(CHEMBL4457936)
Show SMILES O=C(CC1CCOCC1)Nc1nnc(s1)N1CC[C@H](C1)Nc1nnc(NC(=O)Cc2ccccc2)s1 |r|
Show InChI InChI=1S/C23H28N8O3S2/c32-18(12-15-4-2-1-3-5-15)25-21-28-27-20(35-21)24-17-6-9-31(14-17)23-30-29-22(36-23)26-19(33)13-16-7-10-34-11-8-16/h1-5,16-17H,6-14H2,(H,24,27)(H,25,28,32)(H,26,29,33)/t17-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
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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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200578
PNG
(CHEMBL3982059)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C25H22F4N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50514986
PNG
(CHEMBL4437956)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCC[C@H]2Nc2nnc(NC(=O)Cc3ccccc3)s2)s1 |r|
Show InChI InChI=1S/C25H26N8O2S2/c34-20(14-16-8-3-1-4-9-16)28-24-32-30-22(36-24)26-18-12-7-13-19(18)27-23-31-33-25(37-23)29-21(35)15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,30)(H,27,31)(H,28,32,34)(H,29,33,35)/t18-,19-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200651
PNG
(CHEMBL3964183)
Show SMILES C[C@H](NC(=O)C[S+]([O-])c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200651
PNG
(CHEMBL3964183)
Show SMILES C[C@H](NC(=O)C[S+]([O-])c1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H20F4N4O3S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-36(34)23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-,36?/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200580
PNG
(CHEMBL3907343)
Show SMILES C[C@H](NC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C23H21ClFN5O/c1-15(17-6-8-18(24)9-7-17)28-23(31)27-13-21-29-20-3-2-12-26-22(20)30(21)14-16-4-10-19(25)11-5-16/h2-12,15H,13-14H2,1H3,(H2,27,28,31)/t15-/m0/s1
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Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50514985
PNG
(CHEMBL4573635)
Show SMILES C[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(C2)c2cccnn2)s1)c1ccccc1 |r|
Show InChI InChI=1S/C19H21N7OS/c1-13(14-6-3-2-4-7-14)17(27)22-19-25-24-18(28-19)21-15-9-11-26(12-15)16-8-5-10-20-23-16/h2-8,10,13,15H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t13-,15+/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50514975
PNG
(CHEMBL4473143)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(NC[C@H]2CCN(C2)c2nnc(NC(=O)Cc3ccccc3)s2)s1 |r|
Show InChI InChI=1S/C25H26N8O2S2/c34-20(13-17-7-3-1-4-8-17)27-23-30-29-22(36-23)26-15-19-11-12-33(16-19)25-32-31-24(37-25)28-21(35)14-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,29)(H,27,30,34)(H,28,31,35)/t19-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50150109
PNG
(CHEMBL3770355)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(C2)c2nnc(NC(=O)Cc3ccccc3)s2)s1 |r|
Show InChI InChI=1S/C24H24N8O2S2/c33-19(13-16-7-3-1-4-8-16)26-22-29-28-21(35-22)25-18-11-12-32(15-18)24-31-30-23(36-24)27-20(34)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,28)(H,26,29,33)(H,27,30,34)/t18-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200622
PNG
(CHEMBL3917975)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200572
PNG
(CHEMBL3889955)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(cc1)C(F)(F)F)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H22ClF3N4O/c1-16(18-6-10-20(26)11-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-8-19(9-5-17)25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50514977
PNG
(CHEMBL4461749)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(NCCNc2nnc(NC(=O)Cc3ccccc3)s2)s1
Show InChI InChI=1S/C22H22N8O2S2/c31-17(13-15-7-3-1-4-8-15)25-21-29-27-19(33-21)23-11-12-24-20-28-30-22(34-20)26-18(32)14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,27)(H,24,28)(H,25,29,31)(H,26,30,32)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50514982
PNG
(CHEMBL4469711)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(C2)c2cccnn2)s1 |r|
Show InChI InChI=1S/C18H19N7OS/c26-16(11-13-5-2-1-3-6-13)21-18-24-23-17(27-18)20-14-8-10-25(12-14)15-7-4-9-19-22-15/h1-7,9,14H,8,10-12H2,(H,20,23)(H,21,24,26)/t14-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200661
PNG
(CHEMBL3907905)
Show SMILES COc1ccc(Cn2c(CCC(=O)N[C@@H](C)c3ccccc3)nc3cccnc23)cc1 |r|
Show InChI InChI=1S/C25H26N4O2/c1-18(20-7-4-3-5-8-20)27-24(30)15-14-23-28-22-9-6-16-26-25(22)29(23)17-19-10-12-21(31-2)13-11-19/h3-13,16,18H,14-15,17H2,1-2H3,(H,27,30)/t18-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200579
PNG
(CHEMBL3917466)
Show SMILES C[C@H](NC(=O)CSc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H20F4N4O2S/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-35-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)34-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM278400
PNG
((2S)-2-Methoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-...)
Show SMILES CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(C2)c2cccnn2)s1)c1ccccc1 |r|
Show InChI InChI=1S/C19H21N7O2S/c1-28-16(13-6-3-2-4-7-13)17(27)22-19-25-24-18(29-19)21-14-9-11-26(12-14)15-8-5-10-20-23-15/h2-8,10,14,16H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t14-,16+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50514978
PNG
(CHEMBL4451434)
Show SMILES CN(CCN(C)c1nnc(NC(=O)Cc2ccccc2)s1)c1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C24H26N8O2S2/c1-31(23-29-27-21(35-23)25-19(33)15-17-9-5-3-6-10-17)13-14-32(2)24-30-28-22(36-24)26-20(34)16-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3,(H,25,27,33)(H,26,28,34)
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n/an/a 24n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200650
PNG
(CHEMBL3926932)
Show SMILES OC[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C24H22ClFN4O2/c25-18-7-5-17(6-8-18)21(15-31)29-23(32)12-11-22-28-20-2-1-13-27-24(20)30(22)14-16-3-9-19(26)10-4-16/h1-10,13,21,31H,11-12,14-15H2,(H,29,32)/t21-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200570
PNG
(CHEMBL3953575)
Show SMILES Clc1ccc(CNC(=O)CCc2nc3cccnc3n2Cc2ccccc2)cc1
Show InChI InChI=1S/C23H21ClN4O/c24-19-10-8-17(9-11-19)15-26-22(29)13-12-21-27-20-7-4-14-25-23(20)28(21)16-18-5-2-1-3-6-18/h1-11,14H,12-13,15-16H2,(H,26,29)
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n/an/a 29n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200578
PNG
(CHEMBL3982059)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C25H22F4N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200624
PNG
(CHEMBL3912114)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-4-6-19(26)7-5-18)31-24(34)11-10-23-32-21-12-13-30-14-22(21)33(23)15-17-2-8-20(9-3-17)35-25(27,28)29/h2-9,12-14,16H,10-11,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200622
PNG
(CHEMBL3917975)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in LPA C18:1 levels after 24 hrs by horseradish peroxidase/choline oxidase-coupled assay

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200667
PNG
(CHEMBL3954360)
Show SMILES C[C@H](NC(=O)COc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H20F2N4O2/c1-15(17-6-10-19(25)11-7-17)27-21(30)14-31-23-28-20-3-2-12-26-22(20)29(23)13-16-4-8-18(24)9-5-16/h2-12,15H,13-14H2,1H3,(H,27,30)/t15-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200569
PNG
(CHEMBL3946146)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C25H23ClF2N4O2/c1-16(18-6-8-19(26)9-7-18)30-23(33)13-12-22-31-21-3-2-14-29-24(21)32(22)15-17-4-10-20(11-5-17)34-25(27)28/h2-11,14,16,25H,12-13,15H2,1H3,(H,30,33)/t16-/m0/s1
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n/an/a 44n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM278400
PNG
((2S)-2-Methoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-...)
Show SMILES CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(C2)c2cccnn2)s1)c1ccccc1 |r|
Show InChI InChI=1S/C19H21N7O2S/c1-28-16(13-6-3-2-4-7-13)17(27)22-19-25-24-18(29-19)21-14-9-11-26(12-14)15-8-5-10-20-23-15/h2-8,10,14,16H,9,11-12H2,1H3,(H,21,24)(H,22,25,27)/t14-,16+/m1/s1
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n/an/a 51n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of GLS1 GAC isoform (unknown origin) using glutamine as substrate preincubated for 15 mins followed by substrate addition and measured aft...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM108464
PNG
(US8604016, 21 | US9938267, Cmpd ID 21)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
Show InChI InChI=1S/C24H24N6O2S2/c31-19(15-17-9-3-1-4-10-17)25-23-29-27-21(33-23)13-7-8-14-22-28-30-24(34-22)26-20(32)16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,25,29,31)(H,26,30,32)
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n/an/a 51n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200663
PNG
(CHEMBL3934551)
Show SMILES C[C@H](NC(=O)CCc1nc2ccncc2n1Cc1ccc(F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C24H22F2N4O/c1-16(18-4-8-20(26)9-5-18)28-24(31)11-10-23-29-21-12-13-27-14-22(21)30(23)15-17-2-6-19(25)7-3-17/h2-9,12-14,16H,10-11,15H2,1H3,(H,28,31)/t16-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50172138
PNG
(CHEMBL3808443 | US10040788, Example 1(a) | US10294...)
Show SMILES CO[C@H](C(=O)Nc1nnc(N[C@@H]2CCN(C2)c2nccnn2)s1)c1ccccc1 |r|
Show InChI InChI=1S/C18H20N8O2S/c1-28-14(12-5-3-2-4-6-12)15(27)22-18-25-24-17(29-18)21-13-7-10-26(11-13)16-19-8-9-20-23-16/h2-6,8-9,13-14H,7,10-11H2,1H3,(H,21,24)(H,22,25,27)/t13-,14+/m1/s1
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n/an/a 63n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50514990
PNG
(CHEMBL4448931)
Show SMILES Nc1nnc(N[C@@H]2CCN(C2)c2ccc(NC(=O)Cc3ccccc3)nn2)s1 |r|
Show InChI InChI=1S/C18H20N8OS/c19-17-24-25-18(28-17)20-13-8-9-26(11-13)15-7-6-14(22-23-15)21-16(27)10-12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H2,19,24)(H,20,25)(H,21,22,27)/t13-/m1/s1
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n/an/a 65n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200621
PNG
(CHEMBL3916907)
Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C24H24N4O/c1-18(20-11-6-3-7-12-20)26-23(29)15-14-22-27-21-13-8-16-25-24(21)28(22)17-19-9-4-2-5-10-19/h2-13,16,18H,14-15,17H2,1H3,(H,26,29)/t18-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50514974
PNG
(CHEMBL4472367)
Show SMILES CC(=O)Nc1nnc(s1)N1CC[C@H](C1)Nc1nnc(NC(=O)Cc2ccccc2)s1 |r|
Show InChI InChI=1S/C18H20N8O2S2/c1-11(27)19-15-24-25-18(30-15)26-8-7-13(10-26)20-16-22-23-17(29-16)21-14(28)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,20,22)(H,19,24,27)(H,21,23,28)/t13-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200581
PNG
(CHEMBL3945659)
Show SMILES C[C@H](NC(=O)NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C23H21F2N5O/c1-15(17-6-10-19(25)11-7-17)28-23(31)27-13-21-29-20-3-2-12-26-22(20)30(21)14-16-4-8-18(24)9-5-16/h2-12,15H,13-14H2,1H3,(H2,27,28,31)/t15-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))		BDBM50200664
PNG
(CHEMBL3983022)
Show SMILES C[C@H](NC(=O)COc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C24H20ClF3N4O3/c1-15(17-6-8-18(25)9-7-17)30-21(33)14-34-23-31-20-3-2-12-29-22(20)32(23)13-16-4-10-19(11-5-16)35-24(26,27)28/h2-12,15H,13-14H2,1H3,(H,30,33)/t15-/m0/s1
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n/an/a 99n/an/an/an/an/an/a



Babraham Research Campus

Curated by ChEMBL


Assay Description
Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...

Bioorg Med Chem Lett 26: 5403-5410 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.036
BindingDB Entry DOI: 10.7270/Q2DJ5HM1
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50514989
PNG
(CHEMBL4444363)
Show SMILES CC(=O)N1CCCCC1CC(=O)Nc1nnc(s1)N1CC[C@H](C1)Nc1nnc(NC(=O)Cc2ccccc2)s1 |r|
Show InChI InChI=1S/C25H31N9O3S2/c1-16(35)34-11-6-5-9-19(34)14-21(37)28-24-31-32-25(39-24)33-12-10-18(15-33)26-22-29-30-23(38-22)27-20(36)13-17-7-3-2-4-8-17/h2-4,7-8,18-19H,5-6,9-15H2,1H3,(H,26,29)(H,27,30,36)(H,28,31,37)/t18-,19?/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50310989
PNG
((5-(2-((2R,6S)-2,6-dimethylmorpholino)-4-morpholin...)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1 |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+
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n/an/a 100n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human U87MG cells assessed as phosphorylated S6 ribosomal protein (Ser235/236) level after 2 hrs by Western blotting

Bioorg Med Chem Lett 19: 5950-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.038
BindingDB Entry DOI: 10.7270/Q2GT5NBG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50310989
PNG
((5-(2-((2R,6S)-2,6-dimethylmorpholino)-4-morpholin...)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1 |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+
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n/an/a 100n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of mTORC1 in human U87MG cells assessed as phosphorylated S6 ribosomal protein (Ser235/236) level after 2 hrs by Western blotting

Bioorg Med Chem Lett 19: 5950-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.038
BindingDB Entry DOI: 10.7270/Q2GT5NBG
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))		BDBM50514991
PNG
(CHEMBL4594003)
Show SMILES O=C(NCc1ccccc1)c1nnc(N[C@@H]2CCN(C2)c2cccnn2)s1 |r|
Show InChI InChI=1S/C18H19N7OS/c26-16(19-11-13-5-2-1-3-6-13)17-23-24-18(27-17)21-14-8-10-25(12-14)15-7-4-9-20-22-15/h1-7,9,14H,8,10-12H2,(H,19,26)(H,21,24)/t14-/m1/s1
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n/an/a 114n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
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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n/an/a 135n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substra...

J Med Chem 62: 6540-6560 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00260
BindingDB Entry DOI: 10.7270/Q2QN6B4W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50310989
PNG
((5-(2-((2R,6S)-2,6-dimethylmorpholino)-4-morpholin...)
Show SMILES COc1ccc(cc1CO)-c1ccc2c(nc(nc2n1)N1C[C@H](C)O[C@H](C)C1)N1CCOCC1 |r|
Show InChI InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+
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n/an/a 150n/an/an/an/an/an/a



KuDOS Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of mTORC2 in human U87MG cells assessed as phosphorylated AKT (Ser473) level after 2 hrs by Western blotting

Bioorg Med Chem Lett 19: 5950-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.038
BindingDB Entry DOI: 10.7270/Q2GT5NBG
More data for this
Ligand-Target Pair
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