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Compile Data Set for Download or QSAR

Found 168 hits with Last Name = 'mcdermott' and Initial = 'l'   
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
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341785
PNG
((1R,2R)-2-(3'-fluoro-4'-(3-phenylureido)biphenylca...)
Show SMILES OC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(cc1)-c1ccc(NC(=O)Nc2ccccc2)c(F)c1 |r|
Show InChI InChI=1S/C26H23FN2O4/c27-22-15-18(13-14-23(22)29-26(33)28-19-5-2-1-3-6-19)16-9-11-17(12-10-16)24(30)20-7-4-8-21(20)25(31)32/h1-3,5-6,9-15,20-21H,4,7-8H2,(H,31,32)(H2,28,29,33)/t20-,21-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50525789
PNG
(CHEMBL4469854)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)C3CC3)s2)s1
Show InChI InChI=1S/C21H23N7O3S2/c29-16(12-13-4-2-1-3-5-13)22-18-25-27-21(33-18)31-15-8-10-28(11-9-15)20-26-24-19(32-20)23-17(30)14-6-7-14/h1-5,14-15H,6-12H2,(H,22,25,29)(H,23,24,30)
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n/an/a 10n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50525789
PNG
(CHEMBL4469854)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)C3CC3)s2)s1
Show InChI InChI=1S/C21H23N7O3S2/c29-16(12-13-4-2-1-3-5-13)22-18-25-27-21(33-18)31-15-8-10-28(11-9-15)20-26-24-19(32-20)23-17(30)14-6-7-14/h1-5,14-15H,6-12H2,(H,22,25,29)(H,23,24,30)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50363958
PNG
(CHEMBL1952211)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@H]2CC[C@H](O)C2)C1=O |r|
Show InChI InChI=1S/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341766
PNG
(2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Aci...)
Show SMILES FC(F)(F)c1oc(nc1C(=O)Nc1ccc(nc1)N1CC(F)(F)C1)-c1ccccc1
Show InChI InChI=1S/C19H13F5N4O2/c20-18(21)9-28(10-18)13-7-6-12(8-25-13)26-16(29)14-15(19(22,23)24)30-17(27-14)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,26,29)
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n/an/a 16n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50525793
PNG
(CHEMBL4436129)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)C3CCC3)s2)s1
Show InChI InChI=1S/C22H25N7O3S2/c30-17(13-14-5-2-1-3-6-14)23-19-26-28-22(34-19)32-16-9-11-29(12-10-16)21-27-25-20(33-21)24-18(31)15-7-4-8-15/h1-3,5-6,15-16H,4,7-13H2,(H,23,26,30)(H,24,25,31)
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n/an/a 17n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50525793
PNG
(CHEMBL4436129)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)C3CCC3)s2)s1
Show InChI InChI=1S/C22H25N7O3S2/c30-17(13-14-5-2-1-3-6-14)23-19-26-28-22(34-19)32-16-9-11-29(12-10-16)21-27-25-20(33-21)24-18(31)15-7-4-8-15/h1-3,5-6,15-16H,4,7-13H2,(H,23,26,30)(H,24,25,31)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50525797
PNG
(CHEMBL4524344)
Show SMILES CC(C)C(=O)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C21H25N7O3S2/c1-13(2)17(30)23-19-24-26-20(32-19)28-10-8-15(9-11-28)31-21-27-25-18(33-21)22-16(29)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,22,25,29)(H,23,24,30)
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n/an/a 27n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50525797
PNG
(CHEMBL4524344)
Show SMILES CC(C)C(=O)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C21H25N7O3S2/c1-13(2)17(30)23-19-24-26-20(32-19)28-10-8-15(9-11-28)31-21-27-25-18(33-21)22-16(29)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,22,25,29)(H,23,24,30)
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n/an/a 27n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341768
PNG
(4-{5-[(2-Phenyl-5-trifluoromethyloxazole-4-carbony...)
Show SMILES COC(=O)N1CCN(CC1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C22H20F3N5O4/c1-33-21(32)30-11-9-29(10-12-30)16-8-7-15(13-26-16)27-19(31)17-18(22(23,24)25)34-20(28-17)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,27,31)
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n/an/a 28n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50150108
PNG
(CHEMBL3770617)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(NC2CCN(CC2)c2nnc(NC(=O)Cc3ccccc3)s2)s1
Show InChI InChI=1S/C25H26N8O2S2/c34-20(15-17-7-3-1-4-8-17)27-23-30-29-22(36-23)26-19-11-13-33(14-12-19)25-32-31-24(37-25)28-21(35)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,29)(H,27,30,34)(H,28,31,35)
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n/an/a 29n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate


Bioorg Med Chem 24: 1819-39 (2016)


Article DOI: 10.1016/j.bmc.2016.03.009
BindingDB Entry DOI: 10.7270/Q2DZ0B5C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50525795
PNG
(CHEMBL4459383)
Show SMILES O=C(CC1CC1)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C22H25N7O3S2/c30-17(12-14-4-2-1-3-5-14)24-20-26-28-22(34-20)32-16-8-10-29(11-9-16)21-27-25-19(33-21)23-18(31)13-15-6-7-15/h1-5,15-16H,6-13H2,(H,23,25,31)(H,24,26,30)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50525795
PNG
(CHEMBL4459383)
Show SMILES O=C(CC1CC1)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C22H25N7O3S2/c30-17(12-14-4-2-1-3-5-14)24-20-26-28-22(34-20)32-16-8-10-29(11-9-16)21-27-25-19(33-21)23-18(31)13-15-6-7-15/h1-5,15-16H,6-13H2,(H,23,25,31)(H,24,26,30)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50149986
PNG
(CHEMBL3770889)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)Cc3ccccc3)s2)s1
Show InChI InChI=1S/C25H27BrN6O5S/c1-32(2)15-24(34)30-20(13-23(33)31-22-12-9-17(26)14-28-22)25(35)29-18-10-7-16(8-11-18)19-5-3-4-6-21(19)38(27,36)37/h3-12,14,20H,13,15H2,1-2H3,(H,29,35)(H,30,34)(H2,27,36,37)(H,28,31,33)
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n/an/a 30n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate


Bioorg Med Chem 24: 1819-39 (2016)


Article DOI: 10.1016/j.bmc.2016.03.009
BindingDB Entry DOI: 10.7270/Q2DZ0B5C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50149988
PNG
(CHEMBL3770945)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(OC[C@H]2CCN(C2)c2nnc(NC(=O)Cc3ccccc3)s2)s1 |r|
Show InChI InChI=1S/C25H27BrN6O5S/c1-28-12-13-29-25(35)20(14-23(33)32-22-11-10-18(26)15-30-22)31-24(34)17-8-6-16(7-9-17)19-4-2-3-5-21(19)38(27,36)37/h2-11,15,20,28H,12-14H2,1H3,(H,29,35)(H,31,34)(H2,27,36,37)(H,30,32,33)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate


Bioorg Med Chem 24: 1819-39 (2016)


Article DOI: 10.1016/j.bmc.2016.03.009
BindingDB Entry DOI: 10.7270/Q2DZ0B5C
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50150062
PNG
(CHEMBL3769896)
Show SMILES O=C(CC1CC1)Nc1nnc(s1)N1CCC(CC1)Nc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C22H26N8O2S2/c31-17(12-14-4-2-1-3-5-14)24-20-27-26-19(33-20)23-16-8-10-30(11-9-16)22-29-28-21(34-22)25-18(32)13-15-6-7-15/h1-5,15-16H,6-13H2,(H,23,26)(H,24,27,31)(H,25,28,32)
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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate


Bioorg Med Chem 24: 1819-39 (2016)


Article DOI: 10.1016/j.bmc.2016.03.009
BindingDB Entry DOI: 10.7270/Q2DZ0B5C
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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University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate


Bioorg Med Chem 24: 1819-39 (2016)


Article DOI: 10.1016/j.bmc.2016.03.009
BindingDB Entry DOI: 10.7270/Q2DZ0B5C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341778
PNG
(4-(4-{5-[(2-Phenyl-5-trifluoromethyloxazole-4-carb...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CCN(CC1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1 |r,wU:6.9,wD:3.2,(20.61,-31.2,;19.27,-30.45,;19.25,-28.91,;17.95,-31.23,;16.6,-30.48,;15.28,-31.27,;15.31,-32.8,;16.65,-33.55,;17.96,-32.77,;13.99,-33.59,;14.01,-35.12,;12.65,-32.84,;11.32,-33.63,;9.99,-32.88,;9.97,-31.35,;11.27,-30.55,;12.62,-31.3,;8.62,-30.6,;8.6,-29.06,;7.25,-28.31,;5.92,-29.1,;4.57,-28.36,;3.27,-29.17,;3.32,-30.7,;1.9,-28.44,;.69,-29.39,;-.59,-28.53,;-.17,-27.05,;1.38,-26.98,;2.14,-25.65,;3.68,-25.64,;1.37,-24.32,;2.76,-24.25,;-1.94,-29.27,;-3.26,-28.47,;-4.61,-29.21,;-4.65,-30.75,;-3.32,-31.55,;-1.97,-30.81,;5.96,-30.65,;7.3,-31.4,)|
Show InChI InChI=1S/C28H28F3N5O5/c29-28(30,31)23-22(34-25(41-23)17-4-2-1-3-5-17)24(37)33-20-10-11-21(32-16-20)35-12-14-36(15-13-35)26(38)18-6-8-19(9-7-18)27(39)40/h1-5,10-11,16,18-19H,6-9,12-15H2,(H,33,37)(H,39,40)/t18-,19-
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50149985
PNG
(CHEMBL3769701)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(O[C@@H]2CCN(C2)c2nnc(NC(=O)Cc3ccccc3)s2)s1 |r|
Show InChI InChI=1S/C21H19ClN4O4S/c22-15-7-10-19(24-13-15)26-21(28)12-11-20(27)25-16-8-5-14(6-9-16)17-3-1-2-4-18(17)31(23,29)30/h1-10,13H,11-12H2,(H,25,27)(H2,23,29,30)(H,24,26,28)
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n/an/a 36n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate


Bioorg Med Chem 24: 1819-39 (2016)


Article DOI: 10.1016/j.bmc.2016.03.009
BindingDB Entry DOI: 10.7270/Q2DZ0B5C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50150066
PNG
(CHEMBL3771319)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(s1)N1CCC(CC1)Oc1ccc(NC(=O)Cc2ccccc2)nn1
Show InChI InChI=1S/C27H27N7O3S/c35-23(17-19-7-3-1-4-8-19)28-22-11-12-25(31-30-22)37-21-13-15-34(16-14-21)27-33-32-26(38-27)29-24(36)18-20-9-5-2-6-10-20/h1-12,21H,13-18H2,(H,28,30,35)(H,29,32,36)
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n/an/a 36n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate


Bioorg Med Chem 24: 1819-39 (2016)


Article DOI: 10.1016/j.bmc.2016.03.009
BindingDB Entry DOI: 10.7270/Q2DZ0B5C
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50525790
PNG
(CHEMBL4578823)
Show SMILES CC(C)(C)C(=O)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)Cc3ccccc3)s2)s1
Show InChI InChI=1S/C22H27N7O3S2/c1-22(2,3)17(31)24-19-26-28-21(34-19)32-15-9-11-29(12-10-15)20-27-25-18(33-20)23-16(30)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,23,25,30)(H,24,26,31)
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n/an/a 38n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341760
PNG
(2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Aci...)
Show SMILES COCCN(C)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C20H19F3N4O3/c1-27(10-11-29-2)15-9-8-14(12-24-15)25-18(28)16-17(20(21,22)23)30-19(26-16)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,25,28)
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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 using [14C]palmitic acid by TLC analysis


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341760
PNG
(2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Aci...)
Show SMILES COCCN(C)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C20H19F3N4O3/c1-27(10-11-29-2)15-9-8-14(12-24-15)25-18(28)16-17(20(21,22)23)30-19(26-16)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,25,28)
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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50525790
PNG
(CHEMBL4578823)
Show SMILES CC(C)(C)C(=O)Nc1nnc(OC2CCN(CC2)c2nnc(NC(=O)Cc3ccccc3)s2)s1
Show InChI InChI=1S/C22H27N7O3S2/c1-22(2,3)17(31)24-19-26-28-21(34-19)32-15-9-11-29(12-10-15)20-27-25-18(33-20)23-16(30)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,23,25,30)(H,24,26,31)
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n/an/a 38n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50149984
PNG
(CHEMBL3769593)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(O[C@H]2CCN(C2)c2nnc(NC(=O)Cc3ccccc3)s2)s1 |r|
Show InChI InChI=1S/C26H27BrN6O5S/c27-19-9-10-23(30-16-19)32-24(34)15-21(26(36)33-13-11-29-12-14-33)31-25(35)18-7-5-17(6-8-18)20-3-1-2-4-22(20)39(28,37)38/h1-10,16,21,29H,11-15H2,(H,31,35)(H2,28,37,38)(H,30,32,34)
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n/an/a 40n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate


Bioorg Med Chem 24: 1819-39 (2016)


Article DOI: 10.1016/j.bmc.2016.03.009
BindingDB Entry DOI: 10.7270/Q2DZ0B5C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341770
PNG
(4-{5-[(2-Phenyl-5-trifluoromethyloxazole-4-carbony...)
Show SMILES CCOC(=O)N1CCN(CC1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C23H22F3N5O4/c1-2-34-22(33)31-12-10-30(11-13-31)17-9-8-16(14-27-17)28-20(32)18-19(23(24,25)26)35-21(29-18)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3,(H,28,32)
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n/an/a 41n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341784
PNG
(CHEMBL1766894 | N-(2-(2-phenyl-5-(trifluoromethyl)...)
Show SMILES FC(F)(F)COc1ccc(cn1)C(=O)NCCNC(=O)c1[nH]c(nc1C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C21H17F6N5O3/c22-20(23,24)11-35-14-7-6-13(10-30-14)18(33)28-8-9-29-19(34)15-16(21(25,26)27)32-17(31-15)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,28,33)(H,29,34)(H,31,32)
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n/an/a 44n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected Sf9 cells using [14C]oleoyl-CoA after 15 mins by TLC analysis


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50363957
PNG
(CHEMBL1952210)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O |r|
Show InChI InChI=1S/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50363957
PNG
(CHEMBL1952210)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccccc3)nc2N([C@@H]2CC[C@@H](O)C2)C1=O |r|
Show InChI InChI=1S/C24H25N5O3/c1-32-21-11-8-18(9-12-21)28-15-16-14-25-23(26-17-5-3-2-4-6-17)27-22(16)29(24(28)31)19-7-10-20(30)13-19/h2-6,8-9,11-12,14,19-20,30H,7,10,13,15H2,1H3,(H,25,26,27)/t19-,20-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant EE-tagged intracellular domain of KDR using biotin-EEEEYFELVAKKKK as substrate by HTRF assay


Bioorg Med Chem 13: 4835-41 (2005)


Article DOI: 10.1016/j.bmc.2005.05.012
BindingDB Entry DOI: 10.7270/Q2H41RWS
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341763
PNG
(2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Aci...)
Show SMILES COCCN(C)c1ncc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C19H18F3N5O3/c1-27(8-9-29-2)18-23-10-13(11-24-18)25-16(28)14-15(19(20,21)22)30-17(26-14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,25,28)
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n/an/a 48n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50182212
PNG
(7-(4-fluorophenylamino)-1-((1S,3R)-3-hydroxycyclop...)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O
Show InChI InChI=1S/C24H24FN5O3/c1-33-21-10-7-18(8-11-21)29-14-15-13-26-23(27-17-4-2-16(25)3-5-17)28-22(15)30(24(29)32)19-6-9-20(31)12-19/h2-5,7-8,10-11,13,19-20,31H,6,9,12,14H2,1H3,(H,26,27,28)/t19?,20-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human KDR


Bioorg Med Chem Lett 16: 1950-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.092
BindingDB Entry DOI: 10.7270/Q2S46SRS
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50150111
PNG
(CHEMBL3771020)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(N[C@H]2CC[C@@H](C2)Nc2nnc(NC(=O)Cc3ccccc3)s2)s1 |r|
Show InChI InChI=1S/C25H26N8O2S2/c34-20(13-16-7-3-1-4-8-16)28-24-32-30-22(36-24)26-18-11-12-19(15-18)27-23-31-33-25(37-23)29-21(35)14-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,26,30)(H,27,31)(H,28,32,34)(H,29,33,35)/t18-,19-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate


Bioorg Med Chem 24: 1819-39 (2016)


Article DOI: 10.1016/j.bmc.2016.03.009
BindingDB Entry DOI: 10.7270/Q2DZ0B5C
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341782
PNG
(4-(4-{4-[(2-Phenyl-5-trifluoromethyloxazole-4-carb...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CCC(CC1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cc1 |r,wU:6.9,wD:3.2,(20.61,-31.2,;19.27,-30.45,;19.25,-28.91,;17.95,-31.23,;16.6,-30.48,;15.28,-31.27,;15.31,-32.8,;16.65,-33.55,;17.96,-32.77,;13.99,-33.59,;14.01,-35.12,;12.65,-32.84,;11.32,-33.63,;9.99,-32.88,;9.97,-31.35,;11.27,-30.55,;12.62,-31.3,;8.62,-30.6,;7.3,-31.4,;5.96,-30.65,;5.92,-29.1,;4.57,-28.36,;3.27,-29.17,;3.32,-30.7,;1.9,-28.44,;.69,-29.39,;-.59,-28.53,;-.17,-27.05,;1.38,-26.98,;2.14,-25.65,;3.68,-25.64,;1.37,-24.32,;2.76,-24.25,;-1.94,-29.27,;-3.26,-28.47,;-4.61,-29.21,;-4.65,-30.75,;-3.32,-31.55,;-1.97,-30.81,;7.25,-28.31,;8.6,-29.06,)|
Show InChI InChI=1S/C30H30F3N3O5/c31-30(32,33)25-24(35-27(41-25)20-4-2-1-3-5-20)26(37)34-23-12-10-18(11-13-23)19-14-16-36(17-15-19)28(38)21-6-8-22(9-7-21)29(39)40/h1-5,10-13,19,21-22H,6-9,14-17H2,(H,34,37)(H,39,40)/t21-,22-
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n/an/a 57n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341769
PNG
(2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Aci...)
Show SMILES FC(F)(F)c1oc(nc1C(=O)Nc1ccc(nc1)N1CCN(CC1)C(=O)C1CC1)-c1ccccc1
Show InChI InChI=1S/C24H22F3N5O3/c25-24(26,27)20-19(30-22(35-20)15-4-2-1-3-5-15)21(33)29-17-8-9-18(28-14-17)31-10-12-32(13-11-31)23(34)16-6-7-16/h1-5,8-9,14,16H,6-7,10-13H2,(H,29,33)
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n/an/a 59n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50149983
PNG
(CHEMBL3769936)
Show SMILES O=C(Cc1ccccc1)Nc1nnc(OC2CN(C2)c2nnc(NC(=O)Cc3ccccc3)s2)s1
Show InChI InChI=1S/C27H28BrN5O5S/c28-19-13-14-24(30-16-19)33-25(34)15-22(27(36)31-20-5-1-2-6-20)32-26(35)18-11-9-17(10-12-18)21-7-3-4-8-23(21)39(29,37)38/h3-4,7-14,16,20,22H,1-2,5-6,15H2,(H,31,36)(H,32,35)(H2,29,37,38)(H,30,33,34)
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n/an/a 60n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate


Bioorg Med Chem 24: 1819-39 (2016)


Article DOI: 10.1016/j.bmc.2016.03.009
BindingDB Entry DOI: 10.7270/Q2DZ0B5C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341776
PNG
(CHEMBL1766805 | N-(4-(1-(cyclopropanecarbonyl)pipe...)
Show SMILES FC(F)(F)c1oc(nc1C(=O)Nc1ccc(cc1)C1CCN(CC1)C(=O)C1CC1)-c1ccccc1
Show InChI InChI=1S/C26H24F3N3O3/c27-26(28,29)22-21(31-24(35-22)18-4-2-1-3-5-18)23(33)30-20-10-8-16(9-11-20)17-12-14-32(15-13-17)25(34)19-6-7-19/h1-5,8-11,17,19H,6-7,12-15H2,(H,30,33)
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n/an/a 67n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341764
PNG
(2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Aci...)
Show SMILES CCOC1CN(C1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C21H19F3N4O3/c1-2-30-15-11-28(12-15)16-9-8-14(10-25-16)26-19(29)17-18(21(22,23)24)31-20(27-17)13-6-4-3-5-7-13/h3-10,15H,2,11-12H2,1H3,(H,26,29)
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n/an/a 68n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50150110
PNG
(CHEMBL3771098)
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-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate


Bioorg Med Chem 24: 1819-39 (2016)


Article DOI: 10.1016/j.bmc.2016.03.009
BindingDB Entry DOI: 10.7270/Q2DZ0B5C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341771
PNG
(4-{5-[(2-Phenyl-5-trifluoromethyloxazole-4-carbony...)
Show SMILES COC(=O)N1CCN(CC1)c1ncc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C21H19F3N6O4/c1-33-20(32)30-9-7-29(8-10-30)19-25-11-14(12-26-19)27-17(31)15-16(21(22,23)24)34-18(28-15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,27,31)
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n/an/a 71n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341781
PNG
(4-(4-{4-[(2-Phenyl-5-trifluoromethyloxazole-4-carb...)
Show SMILES OC(=O)[C@H]1CC[C@H](CC1)C(=O)N1CCN(CC1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cc1 |r,wU:6.9,3.2,(20.61,-31.2,;19.27,-30.45,;19.25,-28.91,;17.95,-31.23,;17.96,-32.77,;16.65,-33.55,;15.31,-32.8,;15.28,-31.27,;16.6,-30.48,;13.99,-33.59,;14.01,-35.12,;12.65,-32.84,;11.32,-33.63,;9.99,-32.88,;9.97,-31.35,;11.27,-30.55,;12.62,-31.3,;8.62,-30.6,;7.3,-31.4,;5.96,-30.65,;5.92,-29.1,;4.57,-28.36,;3.27,-29.17,;3.32,-30.7,;1.9,-28.44,;.69,-29.39,;-.59,-28.53,;-.17,-27.05,;1.38,-26.98,;2.14,-25.65,;3.68,-25.64,;1.37,-24.32,;2.76,-24.25,;-1.94,-29.27,;-3.26,-28.47,;-4.61,-29.21,;-4.65,-30.75,;-3.32,-31.55,;-1.97,-30.81,;7.25,-28.31,;8.6,-29.06,)|
Show InChI InChI=1S/C29H29F3N4O5/c30-29(31,32)24-23(34-26(41-24)18-4-2-1-3-5-18)25(37)33-21-10-12-22(13-11-21)35-14-16-36(17-15-35)27(38)19-6-8-20(9-7-19)28(39)40/h1-5,10-13,19-20H,6-9,14-17H2,(H,33,37)(H,39,40)/t19-,20+
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n/an/a 77n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341783
PNG
(4-(4-{4-[(2-Phenyl-5-trifluoromethyloxazole-4-carb...)
Show SMILES OC(=O)[C@H]1CC[C@H](CC1)C(=O)N1CCC(CC1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cc1 |r,wU:6.9,3.2,(20.61,-31.2,;19.27,-30.45,;19.25,-28.91,;17.95,-31.23,;17.96,-32.77,;16.65,-33.55,;15.31,-32.8,;15.28,-31.27,;16.6,-30.48,;13.99,-33.59,;14.01,-35.12,;12.65,-32.84,;11.32,-33.63,;9.99,-32.88,;9.97,-31.35,;11.27,-30.55,;12.62,-31.3,;8.62,-30.6,;7.3,-31.4,;5.96,-30.65,;5.92,-29.1,;4.57,-28.36,;3.27,-29.17,;3.32,-30.7,;1.9,-28.44,;.69,-29.39,;-.59,-28.53,;-.17,-27.05,;1.38,-26.98,;2.14,-25.65,;3.68,-25.64,;1.37,-24.32,;2.76,-24.25,;-1.94,-29.27,;-3.26,-28.47,;-4.61,-29.21,;-4.65,-30.75,;-3.32,-31.55,;-1.97,-30.81,;7.25,-28.31,;8.6,-29.06,)|
Show InChI InChI=1S/C30H30F3N3O5/c31-30(32,33)25-24(35-27(41-25)20-4-2-1-3-5-20)26(37)34-23-12-10-18(11-13-23)19-14-16-36(17-15-19)28(38)21-6-8-22(9-7-21)29(39)40/h1-5,10-13,19,21-22H,6-9,14-17H2,(H,34,37)(H,39,40)/t21-,22+
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n/an/a 82n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha/beta


(Homo sapiens (Human))
BDBM50182212
PNG
(7-(4-fluorophenylamino)-1-((1S,3R)-3-hydroxycyclop...)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O
Show InChI InChI=1S/C24H24FN5O3/c1-33-21-10-7-18(8-11-21)29-14-15-13-26-23(27-17-4-2-16(25)3-5-17)28-22(15)30(24(29)32)19-6-9-20(31)12-19/h2-5,7-8,10-11,13,19-20,31H,6,9,12,14H2,1H3,(H,26,27,28)/t19?,20-/m1/s1
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n/an/a 83n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human PDGFR


Bioorg Med Chem Lett 16: 1950-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.092
BindingDB Entry DOI: 10.7270/Q2S46SRS
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341777
PNG
(4-{4-[(2-Phenyl-5-trifluoromethyloxazole-4-carbony...)
Show SMILES COC(=O)N1CCC(CC1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cc1
Show InChI InChI=1S/C24H22F3N3O4/c1-33-23(32)30-13-11-16(12-14-30)15-7-9-18(10-8-15)28-21(31)19-20(24(25,26)27)34-22(29-19)17-5-3-2-4-6-17/h2-10,16H,11-14H2,1H3,(H,28,31)
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n/an/a 84n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341772
PNG
(5-[(2-Phenyl-5-trifluoromethyloxazole-4-carbonyl)a...)
Show SMILES COC(=O)N1CCC(CC1)c1ccc(NC(=O)c2nc(oc2C(F)(F)F)-c2ccccc2)cn1
Show InChI InChI=1S/C23H21F3N4O4/c1-33-22(32)30-11-9-14(10-12-30)17-8-7-16(13-27-17)28-20(31)18-19(23(24,25)26)34-21(29-18)15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,28,31)
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n/an/a 84n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1/2/3/4


(Homo sapiens (Human))
BDBM50182212
PNG
(7-(4-fluorophenylamino)-1-((1S,3R)-3-hydroxycyclop...)
Show SMILES COc1ccc(cc1)N1Cc2cnc(Nc3ccc(F)cc3)nc2N(C2CC[C@@H](O)C2)C1=O
Show InChI InChI=1S/C24H24FN5O3/c1-33-21-10-7-18(8-11-21)29-14-15-13-26-23(27-17-4-2-16(25)3-5-17)28-22(15)30(24(29)32)19-6-9-20(31)12-19/h2-5,7-8,10-11,13,19-20,31H,6,9,12,14H2,1H3,(H,26,27,28)/t19?,20-/m1/s1
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n/an/a 92n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human FGFR


Bioorg Med Chem Lett 16: 1950-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.092
BindingDB Entry DOI: 10.7270/Q2S46SRS
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50150705
PNG
(CHEMBL3770102)
Show SMILES O=C(Cc1ccccc1)Nc1ccc(OC2CCN(CC2)c2ccc(NC(=O)Cc3ccccc3)nn2)nn1
Show InChI InChI=1S/C29H29N7O3/c37-27(19-21-7-3-1-4-8-21)30-24-11-13-26(34-32-24)36-17-15-23(16-18-36)39-29-14-12-25(33-35-29)31-28(38)20-22-9-5-2-6-10-22/h1-14,23H,15-20H2,(H,30,32,37)(H,31,33,38)
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n/an/a 98n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIs-tagged human GAC (residue 72-603 aa) expressed in Escherichia coli after 10 mins using glutamine as substrate


Bioorg Med Chem 24: 1819-39 (2016)


Article DOI: 10.1016/j.bmc.2016.03.009
BindingDB Entry DOI: 10.7270/Q2DZ0B5C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50525796
PNG
(CHEMBL4454551)
Show SMILES CCC(=O)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C20H23N7O3S2/c1-2-15(28)21-17-23-25-19(31-17)27-10-8-14(9-11-27)30-20-26-24-18(32-20)22-16(29)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,21,23,28)(H,22,24,29)
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n/an/a 102n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50525796
PNG
(CHEMBL4454551)
Show SMILES CCC(=O)Nc1nnc(s1)N1CCC(CC1)Oc1nnc(NC(=O)Cc2ccccc2)s1
Show InChI InChI=1S/C20H23N7O3S2/c1-2-15(28)21-17-23-25-19(31-17)27-10-8-14(9-11-27)30-20-26-24-18(32-20)22-16(29)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,21,23,28)(H,22,24,29)
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n/an/a 103n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126632
BindingDB Entry DOI: 10.7270/Q29W0JX3
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM27947
PNG
(2-[4-(4-{4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1...)
Show SMILES CC1(C)Oc2ncnc(N)c2N=C1c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:19.21,wD:22.25,c:12,(1.74,.99,;.97,2.32,;2.46,2.72,;-.37,1.55,;-1.7,2.32,;-3.03,1.55,;-4.37,2.32,;-4.37,3.86,;-3.03,4.63,;-3.03,6.17,;-1.7,3.86,;-.37,4.63,;.97,3.86,;2.3,4.63,;2.3,6.17,;3.63,6.94,;4.97,6.17,;4.97,4.63,;3.63,3.86,;6.19,6.75,;6.19,8.3,;7.53,9.07,;8.86,8.3,;10.19,9.07,;11.53,8.3,;12.86,9.07,;11.53,6.76,;8.86,6.75,;7.53,5.98,)|
Show InChI InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14-
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Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))
BDBM50341773
PNG
(2-Phenyl-5-trifluoromethyloxazole-4-carboxylic Aci...)
Show SMILES FC(F)(F)c1oc(nc1C(=O)Nc1ccc(nc1)C1CCN(CC1)C(=O)C1CC1)-c1ccccc1
Show InChI InChI=1S/C25H23F3N4O3/c26-25(27,28)21-20(31-23(35-21)16-4-2-1-3-5-16)22(33)30-18-8-9-19(29-14-18)15-10-12-32(13-11-15)24(34)17-6-7-17/h1-5,8-9,14-15,17H,6-7,10-13H2,(H,30,33)
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antibodypedia
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UniChem

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PubMed
n/an/a 128n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of human DGAT1 expressed in baculovirus infected insect cells after 1 hr using palmitoyl-1-14C-coenzyme A by phospholipid flashplate assay


J Med Chem 54: 2433-46 (2011)


Article DOI: 10.1021/jm101580m
BindingDB Entry DOI: 10.7270/Q2S182TQ
More data for this
Ligand-Target Pair
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