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Compile Data Set for Download or QSAR

Found 433 hits with Last Name = 'mckelvie' and Initial = 'j'   
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
Phosphatidylinositol 4-kinase alpha


(Homo sapiens (Human))
BDBM50107257
PNG
(CHEMBL3600785)
Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc3ccc(cc3s2)-c2ccn(CC3CC3)c(=O)c2)CC1 |r,wU:6.6,wD:3.2,(11.72,2.53,;11.11,1.45,;11.74,.39,;9.57,1.44,;8.78,2.76,;7.24,2.75,;6.49,1.4,;4.95,1.38,;4.2,.04,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-7.72,3.83,;-9.05,3.06,;-10.51,3.1,;-9.73,1.77,;-5.05,3.84,;-5.05,5.07,;-3.72,3.07,;7.28,.08,;8.82,.1,)|
Show InChI InChI=1S/C24H27N3O3S/c28-22-12-19(9-10-27(22)14-16-1-2-16)18-7-8-20-21(11-18)31-24(26-20)25-13-15-3-5-17(6-4-15)23(29)30/h7-12,15-17H,1-6,13-14H2,(H,25,26)(H,29,30)/t15-,17-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 min...


Bioorg Med Chem Lett 25: 3189-93 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.093
BindingDB Entry DOI: 10.7270/Q2KK9DKR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599596
PNG
(CHEMBL5191668)
Show SMILES CC(=O)Nc1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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n/an/a 1.30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599618
PNG
(CHEMBL5182242)
Show SMILES OCC(=O)Nc1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha


(Homo sapiens (Human))
BDBM50107256
PNG
(CHEMBL3600784)
Show SMILES O=c1cc(ccn1CC1CC1)-c1ccc2nc(NCC3CCS(=O)(=O)CC3)sc2c1
Show InChI InChI=1S/C22H25N3O3S2/c26-21-12-18(5-8-25(21)14-16-1-2-16)17-3-4-19-20(11-17)29-22(24-19)23-13-15-6-9-30(27,28)10-7-15/h3-5,8,11-12,15-16H,1-2,6-7,9-10,13-14H2,(H,23,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 min...


Bioorg Med Chem Lett 25: 3189-93 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.093
BindingDB Entry DOI: 10.7270/Q2KK9DKR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599603
PNG
(CHEMBL5194835)
Show SMILES CNC(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CC2)c1
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n/an/a 3.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599620
PNG
(CHEMBL5195505)
Show SMILES CS(=O)(=O)Nc1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599612
PNG
(CHEMBL5173406)
Show SMILES NC(=O)CNC(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CC2)c1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha


(Homo sapiens (Human))
BDBM50107248
PNG
(CHEMBL3600781)
Show SMILES O=c1cc(ccn1CC1CC1)-c1ccc2nc(NCC3CCOCC3)sc2c1
Show InChI InChI=1S/C22H25N3O2S/c26-21-12-18(5-8-25(21)14-16-1-2-16)17-3-4-19-20(11-17)28-22(24-19)23-13-15-6-9-27-10-7-15/h3-5,8,11-12,15-16H,1-2,6-7,9-10,13-14H2,(H,23,24)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 min...


Bioorg Med Chem Lett 25: 3189-93 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.093
BindingDB Entry DOI: 10.7270/Q2KK9DKR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599624
PNG
(CHEMBL5208791)
Show SMILES CNc1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha


(Homo sapiens (Human))
BDBM50107243
PNG
(CHEMBL3600779)
Show SMILES Nc1nc2ccc(cc2s1)-c1ccn(CC2CC2)c(=O)c1
Show InChI InChI=1S/C16H15N3OS/c17-16-18-13-4-3-11(7-14(13)21-16)12-5-6-19(15(20)8-12)9-10-1-2-10/h3-8,10H,1-2,9H2,(H2,17,18)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 min...


Bioorg Med Chem Lett 25: 3189-93 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.093
BindingDB Entry DOI: 10.7270/Q2KK9DKR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599613
PNG
(CHEMBL5202114)
Show SMILES O=C(Nc1cc(ccn1)-c1cc(Nc2ccccc2)cc(c1)C(=O)NCC1OCCO1)C1CC1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
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)
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
Phosphatidylinositol 4-kinase alpha


(Homo sapiens (Human))
BDBM50107254
PNG
(CHEMBL3600782)
Show SMILES C[C@@H](Nc1nc2ccc(cc2s1)-c1ccn(CC2CC2)c(=O)c1)C1CCOCC1 |r|
Show InChI InChI=1S/C23H27N3O2S/c1-15(17-7-10-28-11-8-17)24-23-25-20-5-4-18(12-21(20)29-23)19-6-9-26(22(27)13-19)14-16-2-3-16/h4-6,9,12-13,15-17H,2-3,7-8,10-11,14H2,1H3,(H,24,25)/t15-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 min...


Bioorg Med Chem Lett 25: 3189-93 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.093
BindingDB Entry DOI: 10.7270/Q2KK9DKR
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
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599594
PNG
(CHEMBL5171272)
Show SMILES CNC(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
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
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599614
PNG
(CHEMBL5171867)
Show SMILES CN(C)CCNC(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CC2)c1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha


(Homo sapiens (Human))
BDBM50599596
PNG
(CHEMBL5191668)
Show SMILES CC(=O)Nc1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599606
PNG
(CHEMBL5195735)
Show SMILES CNC(=O)c1cc(Nc2ccc(F)cc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599604
PNG
(CHEMBL5208569)
Show SMILES CNC(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(C)=O)c1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 beta


(Homo sapiens)
BDBM50599594
PNG
(CHEMBL5171272)
Show SMILES CNC(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
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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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))
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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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))
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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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
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599615
PNG
(CHEMBL5203228)
Show SMILES CN(C)CCCNC(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CC2)c1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599622
PNG
(CHEMBL5208135)
Show SMILES CN(C)CCOc1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
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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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)
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599623
PNG
(CHEMBL5171431)
Show SMILES CN1CCN(Cc2cc(Nc3ccccc3)cc(c2)-c2ccnc(NC(=O)C3CCOCC3)c2)CC1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599621
PNG
(CHEMBL5191055)
Show SMILES CNS(=O)(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
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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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
Phosphatidylinositol 4-phosphate 5-kinase type-1 beta


(Homo sapiens)
BDBM50599596
PNG
(CHEMBL5191668)
Show SMILES CC(=O)Nc1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599617
PNG
(CHEMBL5198244)
Show SMILES CNC(=O)c1cc(Nc2ccc(F)cc2)cc(c1)-c1cc(NC(=O)C2CCOCC2)ncn1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599595
PNG
(CHEMBL5206569)
Show SMILES CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CC2)c1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha


(Homo sapiens (Human))
BDBM50107255
PNG
(CHEMBL3600783)
Show SMILES C[C@H](Nc1nc2ccc(cc2s1)-c1ccn(CC2CC2)c(=O)c1)C1CCOCC1 |r|
Show InChI InChI=1S/C23H27N3O2S/c1-15(17-7-10-28-11-8-17)24-23-25-20-5-4-18(12-21(20)29-23)19-6-9-26(22(27)13-19)14-16-2-3-16/h4-6,9,12-13,15-17H,2-3,7-8,10-11,14H2,1H3,(H,24,25)/t15-/m0/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 min...


Bioorg Med Chem Lett 25: 3189-93 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.093
BindingDB Entry DOI: 10.7270/Q2KK9DKR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599602
PNG
(CHEMBL5203889)
Show SMILES CNC(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOC2)c1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599593
PNG
(CHEMBL4303547)
Show SMILES NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 beta


(Homo sapiens)
BDBM50599595
PNG
(CHEMBL5206569)
Show SMILES CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CC2)c1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599607
PNG
(CHEMBL5186780)
Show SMILES CNC(=O)c1cc(Nc2cccc(F)c2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
More data for this
Ligand-Target Pair
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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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))
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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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)
Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha


(Homo sapiens (Human))
BDBM50599595
PNG
(CHEMBL5206569)
Show SMILES CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CC2)c1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
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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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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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
Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma


(Homo sapiens (Human))
BDBM50599619
PNG
(CHEMBL5200538)
Show SMILES CN(C(C)=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
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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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
Phosphatidylinositol 4-kinase alpha


(Homo sapiens (Human))
BDBM50107263
PNG
(CHEMBL3600687)
Show SMILES CC(C)Oc1ccc(cn1)-c1ccc2nc(N)sc2c1
Show InChI InChI=1S/C15H15N3OS/c1-9(2)19-14-6-4-11(8-17-14)10-3-5-12-13(7-10)20-15(16)18-12/h3-9H,1-2H3,(H2,16,18)
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n/an/a 79n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 min...


Bioorg Med Chem Lett 25: 3189-93 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.093
BindingDB Entry DOI: 10.7270/Q2KK9DKR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha


(Homo sapiens (Human))
BDBM50599594
PNG
(CHEMBL5171272)
Show SMILES CNC(=O)c1cc(Nc2ccccc2)cc(c1)-c1ccnc(NC(=O)C2CCOCC2)c1
NCI pathway
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n/an/a 95n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116557
BindingDB Entry DOI: 10.7270/Q23J3J18
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
PDB
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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
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