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Compile Data Set for Download or QSAR

Found 271 hits with Last Name = 'luke' and Initial = 'gp'   
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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132351
PNG
(({4-[6-(2,6-Dichloro-phenyl)-8-(3-dimethylamino-pr...)
Show SMILES CN(C)CCCn1c2nc(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(3.9,-7.22,;3.9,-5.68,;2.57,-4.91,;5.23,-4.91,;5.23,-3.37,;6.56,-2.59,;6.56,-1.05,;5.21,-.28,;3.88,-1.05,;2.55,-.29,;1.22,-1.06,;-.11,-.29,;-.11,1.25,;-1.44,2.01,;-2.78,1.23,;-2.77,-.31,;-1.44,-1.07,;-4.12,2,;-4.89,.67,;-3.35,3.34,;-5.45,2.77,;-5.45,4.31,;-6.99,4.32,;-5.86,5.8,;-4.12,5.09,;2.55,1.26,;3.88,2.03,;5.21,1.26,;6.54,2.03,;7.89,1.25,;9.22,2.02,;9.22,3.57,;7.89,4.33,;10.55,4.36,;11.88,3.57,;11.88,2.02,;10.55,1.25,;10.55,-.29,;7.89,-.28,;9.22,-1.05,)|
Show InChI InChI=1S/C25H27Cl2N5O6P2/c1-31(2)11-4-12-32-23-16(13-19(24(32)33)22-20(26)5-3-6-21(22)27)14-28-25(30-23)29-17-7-9-18(10-8-17)39(34,35)15-40(36,37)38/h3,5-10,13-14H,4,11-12,15H2,1-2H3,(H,34,35)(H,28,29,30)(H2,36,37,38)
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n/an/a 0.300n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase

Bioorg Med Chem Lett 13: 3071-4 (2003)


BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383860
PNG
(US10280150, Cmpd No I-143 | US10550099, Compound I...)
Show SMILES COc1cc2[nH]c(=O)c(cc2cc1Cl)[C@H](C)Nc1ncc(C#N)c(OC)n1 |r|
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n/an/a 1n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant expressed in human U87MG cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire hi...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50132348
PNG
(({4-[6-(2,6-Dichloro-phenyl)-8-methyl-7-oxo-7,8-di...)
Show SMILES Cn1c2nc(Nc3ccc(cc3)P(O)(=O)CP(O)(O)=O)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(3.94,-2.74,;3.93,-1.2,;2.6,-.43,;1.27,-1.2,;-.06,-.43,;-1.39,-1.21,;-2.73,-.45,;-2.73,1.1,;-4.06,1.86,;-5.41,1.09,;-5.38,-.47,;-4.05,-1.22,;-6.74,1.86,;-7.53,.53,;-5.97,3.19,;-8.09,2.61,;-9.4,1.82,;-10.19,3.17,;-10.91,1.42,;-9.02,.34,;-.07,1.11,;1.27,1.88,;2.6,1.11,;3.93,1.88,;5.26,1.11,;6.59,1.88,;6.59,3.42,;5.26,4.19,;7.92,4.19,;9.26,3.42,;9.26,1.88,;7.92,1.11,;7.92,-.43,;5.26,-.43,;6.6,-1.2,)|
Show InChI InChI=1S/C21H18Cl2N4O6P2/c1-27-19-12(9-15(20(27)28)18-16(22)3-2-4-17(18)23)10-24-21(26-19)25-13-5-7-14(8-6-13)34(29,30)11-35(31,32)33/h2-10H,11H2,1H3,(H,29,30)(H,24,25,26)(H2,31,32,33)
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n/an/a 2n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase

Bioorg Med Chem Lett 13: 3071-4 (2003)


BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383860
PNG
(US10280150, Cmpd No I-143 | US10550099, Compound I...)
Show SMILES COc1cc2[nH]c(=O)c(cc2cc1Cl)[C@H](C)Nc1ncc(C#N)c(OC)n1 |r|
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n/an/a 3n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132G mutant expressed in human U87MG cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire hi...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383892
PNG
(US10280150, Cmpd No I-175 | US10550099, Compound I...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3[nH]c2=O)ncc1C#N |r|
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n/an/a 4n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383860
PNG
(US10280150, Cmpd No I-143 | US10550099, Compound I...)
Show SMILES COc1cc2[nH]c(=O)c(cc2cc1Cl)[C@H](C)Nc1ncc(C#N)c(OC)n1 |r|
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n/an/a 4n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132C mutant expressed in human U87MG cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire hi...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383892
PNG
(US10280150, Cmpd No I-175 | US10550099, Compound I...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3[nH]c2=O)ncc1C#N |r|
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n/an/a 4n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383860
PNG
(US10280150, Cmpd No I-143 | US10550099, Compound I...)
Show SMILES COc1cc2[nH]c(=O)c(cc2cc1Cl)[C@H](C)Nc1ncc(C#N)c(OC)n1 |r|
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n/an/a 5n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132L mutant expressed in human U87MG cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire hi...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM377646
PNG
(4-({[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1,2- |...)
Show SMILES COc1cc(NCc2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ccc1C#N
Show InChI InChI=1S/C24H19ClN4O3/c1-31-22-10-18(6-5-15(22)12-26)28-13-17-8-16-9-20(25)23(11-21(16)29-24(17)30)32-14-19-4-2-3-7-27-19/h2-11,28H,13-14H2,1H3,(H,29,30)
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n/an/a 6n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM377574
PNG
(4-{[(1S)-1-(6-chloro-2-oxo- | US10266495, Compound...)
Show SMILES COc1cc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N |r|
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n/an/a 7n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383893
PNG
(US10280150, Cmpd No I-176 | US10550099, Compound I...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)c(cc3[nH]c2=O)C2CC2)ncc1C#N |r|
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n/an/a 9n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383860
PNG
(US10280150, Cmpd No I-143 | US10550099, Compound I...)
Show SMILES COc1cc2[nH]c(=O)c(cc2cc1Cl)[C@H](C)Nc1ncc(C#N)c(OC)n1 |r|
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n/an/a 9n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526389
PNG
(CHEMBL4450081)
Show SMILES OC1(CC1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1cnc2ccccc2c1
Show InChI InChI=1S/C24H23N3O3/c28-22(26-11-13-27(14-12-26)23(29)24(30)9-10-24)18-7-5-17(6-8-18)20-15-19-3-1-2-4-21(19)25-16-20/h1-8,15-16,30H,9-14H2
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n/an/a 10n/an/an/an/an/an/a



FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition an...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM592061
PNG
(US11566013, Compound I-1)
Show SMILES CSCn1c(ccc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)c1=O)C#N
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R13...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G0N
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526390
PNG
(CHEMBL4462401)
Show SMILES OC1(CC1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccc2scnc2c1
Show InChI InChI=1S/C22H21N3O3S/c26-20(24-9-11-25(12-10-24)21(27)22(28)7-8-22)16-3-1-15(2-4-16)17-5-6-19-18(13-17)23-14-29-19/h1-6,13-14,28H,7-12H2
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n/an/a 11n/an/an/an/an/an/a



FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting a...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526400
PNG
(CHEMBL4553437)
Show SMILES OC1(CC1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccc2cnccc2c1
Show InChI InChI=1S/C24H23N3O3/c28-22(26-11-13-27(14-12-26)23(29)24(30)8-9-24)18-3-1-17(2-4-18)19-5-6-21-16-25-10-7-20(21)15-19/h1-7,10,15-16,30H,8-9,11-14H2
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n/an/a 11n/an/an/an/an/an/a



FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting a...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383876
PNG
(US10280150, Cmpd No I-159 | US10550099, Compound I...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCC4CC4)cc3[nH]c2=O)ncc1C#N |r|
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n/an/a 11n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383860
PNG
(US10280150, Cmpd No I-143 | US10550099, Compound I...)
Show SMILES COc1cc2[nH]c(=O)c(cc2cc1Cl)[C@H](C)Nc1ncc(C#N)c(OC)n1 |r|
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n/an/a 11n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526397
PNG
(CHEMBL4440024)
Show SMILES Cn1ccc2cc(ccc12)-c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1(O)CC1
Show InChI InChI=1S/C24H25N3O3/c1-25-11-8-20-16-19(6-7-21(20)25)17-2-4-18(5-3-17)22(28)26-12-14-27(15-13-26)23(29)24(30)9-10-24/h2-8,11,16,30H,9-10,12-15H2,1H3
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n/an/a 12n/an/an/an/an/an/a



FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition an...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526389
PNG
(CHEMBL4450081)
Show SMILES OC1(CC1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1cnc2ccccc2c1
Show InChI InChI=1S/C24H23N3O3/c28-22(26-11-13-27(14-12-26)23(29)24(30)9-10-24)18-7-5-17(6-8-18)20-15-19-3-1-2-4-21(19)25-16-20/h1-8,15-16,30H,9-14H2
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n/an/a 12n/an/an/an/an/an/a



FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting a...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM50506474
PNG
(Ft-2102 | Olutasidenib | US11311527, Cpd ID 1 | US...)
Show SMILES C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O |r|
Show InChI InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1
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n/an/a 12.9n/an/an/an/an/an/a


TBA

Assay Description
Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R13...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G0N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]


(Homo sapiens (Human))		BDBM592061
PNG
(US11566013, Compound I-1)
Show SMILES CSCn1c(ccc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)c1=O)C#N
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TBA

Assay Description
Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R13...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G0N
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM377660
PNG
(4-[({6-chloro-7-[(1-methylpiperidin-2-yl)methoxy]-...)
Show SMILES COc1cc(NCc2cc3cc(Cl)c(OCC4CCCCN4C)cc3[nH]c2=O)ccc1C#N
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526400
PNG
(CHEMBL4553437)
Show SMILES OC1(CC1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccc2cnccc2c1
Show InChI InChI=1S/C24H23N3O3/c28-22(26-11-13-27(14-12-26)23(29)24(30)8-9-24)18-3-1-17(2-4-18)19-5-6-21-16-25-10-7-20(21)15-19/h1-7,10,15-16,30H,8-9,11-14H2
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition an...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM377574
PNG
(4-{[(1S)-1-(6-chloro-2-oxo- | US10266495, Compound...)
Show SMILES COc1cc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N |r|
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM50506474
PNG
(Ft-2102 | Olutasidenib | US11311527, Cpd ID 1 | US...)
Show SMILES C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O |r|
Show InChI InChI=1S/C18H15ClN4O2/c1-10(21-16-6-4-13(9-20)23(2)18(16)25)14-8-11-7-12(19)3-5-15(11)22-17(14)24/h3-8,10,21H,1-2H3,(H,22,24)/t10-/m0/s1
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TBA

Assay Description
Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R13...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26W9G0N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526391
PNG
(CHEMBL4529391)
Show SMILES OC1(CC1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C23H23N3O3/c27-21(25-11-13-26(14-12-25)22(28)23(29)8-9-23)17-3-1-16(2-4-17)18-5-6-20-19(15-18)7-10-24-20/h1-7,10,15,24,29H,8-9,11-14H2
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition an...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM377648
PNG
(4-[({6-chloro-7-[2-(morpholin-4-yl)ethoxy]-2-oxo-1...)
Show SMILES COc1cc(NCc2cc3cc(Cl)c(OCCN4CCOCC4)cc3[nH]c2=O)ccc1C#N
Show InChI InChI=1S/C24H25ClN4O4/c1-31-22-12-19(3-2-16(22)14-26)27-15-18-10-17-11-20(25)23(13-21(17)28-24(18)30)33-9-6-29-4-7-32-8-5-29/h2-3,10-13,27H,4-9,15H2,1H3,(H,28,30)
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM3071
PNG
(2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 38 | 2-ani...)
Show SMILES Cn1c2nc(Nc3ccccc3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O |(-2.82,-1.97,;-2.82,-.43,;-4.15,.34,;-5.48,-.43,;-6.82,.34,;-8.15,-.43,;-8.15,-1.97,;-6.81,-2.74,;-6.81,-4.28,;-8.14,-5.05,;-9.48,-4.29,;-9.48,-2.75,;-6.82,1.88,;-5.48,2.65,;-4.15,1.88,;-2.82,2.65,;-1.48,1.88,;-.15,2.65,;-.15,4.19,;-1.48,4.96,;1.18,4.96,;2.52,4.19,;2.52,2.65,;1.18,1.88,;1.18,.34,;-1.48,.34,;-.15,-.43,)|
Show InChI InChI=1S/C20H14Cl2N4O/c1-26-18-12(11-23-20(25-18)24-13-6-3-2-4-7-13)10-14(19(26)27)17-15(21)8-5-9-16(17)22/h2-11H,1H3,(H,23,24,25)
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n/an/a 16n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase

Bioorg Med Chem Lett 13: 3071-4 (2003)


BindingDB Entry DOI: 10.7270/Q21J995T
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383868
PNG
(US10280150, Cmpd No I-151 | US10550099, Compound I...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ncc1C#N |r|
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n/an/a 17n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM375141
PNG
(6-{[(1S)-1-(6-chloro-2- | US10253015, Compound I-1)
Show SMILES COc1cc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N |r|
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526391
PNG
(CHEMBL4529391)
Show SMILES OC1(CC1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C23H23N3O3/c27-21(25-11-13-26(14-12-25)22(28)23(29)8-9-23)17-3-1-16(2-4-17)18-5-6-20-19(15-18)7-10-24-20/h1-7,10,15,24,29H,8-9,11-14H2
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting a...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383753
PNG
(US10280150, Cmpd No I-36 | US10550099, Compound I-...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N |r|
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383753
PNG
(US10280150, Cmpd No I-36 | US10550099, Compound I-...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N |r|
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n/an/a 18n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant expressed in human U87MG cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire hi...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526397
PNG
(CHEMBL4440024)
Show SMILES Cn1ccc2cc(ccc12)-c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1(O)CC1
Show InChI InChI=1S/C24H25N3O3/c1-25-11-8-20-16-19(6-7-21(20)25)17-2-4-18(5-3-17)22(28)26-12-14-27(15-13-26)23(29)24(30)9-10-24/h2-8,11,16,30H,9-10,12-15H2,1H3
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of FASN in human BT474 cells preincubated for 1 hr followed by [14C]-acetate addition and measured after 4 hrs by scintillation counting a...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM375144
PNG
(6-{[(1S)-1-(6-chloro-2- | US10253015, Compound I-4)
Show SMILES C[C@H](Nc1ccc(C#N)c(C)n1)c1cc2cc(Cl)ccc2[nH]c1=O |r|
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM377686
PNG
(4-({[6-chloro-2-oxo-8- | US10266495, Compound I-98)
Show SMILES COc1cc(NCc2cc3cc(Cl)cc(OCc4ccccn4)c3[nH]c2=O)ccc1C#N
Show InChI InChI=1S/C24H19ClN4O3/c1-31-21-11-19(6-5-15(21)12-26)28-13-17-8-16-9-18(25)10-22(23(16)29-24(17)30)32-14-20-4-2-3-7-27-20/h2-11,28H,13-14H2,1H3,(H,29,30)
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383868
PNG
(US10280150, Cmpd No I-151 | US10550099, Compound I...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ncc1C#N |r|
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM377674
PNG
(4-[({6-chloro-2-oxo-7-[2-(2-oxopyrrolidin-1- | US1...)
Show SMILES COc1cc(NCc2cc3cc(Cl)c(OCCN4CCCC4=O)cc3[nH]c2=O)ccc1C#N
Show InChI InChI=1S/C24H23ClN4O4/c1-32-21-11-18(5-4-15(21)13-26)27-14-17-9-16-10-19(25)22(12-20(16)28-24(17)31)33-8-7-29-6-2-3-23(29)30/h4-5,9-12,27H,2-3,6-8,14H2,1H3,(H,28,31)
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM375146
PNG
(6-{[(1S)-1-(6-chloro-2- | US10253015, Compound I-6)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N |r|
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383893
PNG
(US10280150, Cmpd No I-176 | US10550099, Compound I...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)c(cc3[nH]c2=O)C2CC2)ncc1C#N |r|
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526383
PNG
(CHEMBL4575847)
Show SMILES Cn1ncc2ccc(cc12)-c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1(O)CC1
Show InChI InChI=1S/C23H24N4O3/c1-25-20-14-18(6-7-19(20)15-24-25)16-2-4-17(5-3-16)21(28)26-10-12-27(13-11-26)22(29)23(30)8-9-23/h2-7,14-15,30H,8-13H2,1H3
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition an...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383892
PNG
(US10280150, Cmpd No I-175 | US10550099, Compound I...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3[nH]c2=O)ncc1C#N |r|
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n/an/a 26n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526388
PNG
(CHEMBL4518496)
Show SMILES OC1(CC1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C24H23N3O3/c28-22(26-13-15-27(16-14-26)23(29)24(30)11-12-24)19-7-5-18(6-8-19)21-10-9-17-3-1-2-4-20(17)25-21/h1-10,30H,11-16H2
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition an...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526390
PNG
(CHEMBL4462401)
Show SMILES OC1(CC1)C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)-c1ccc2scnc2c1
Show InChI InChI=1S/C22H21N3O3S/c26-20(24-9-11-25(12-10-24)21(27)22(28)7-8-22)16-3-1-15(2-4-16)17-5-6-19-18(13-17)23-14-29-19/h1-6,13-14,28H,7-12H2
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition an...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM377654
PNG
(4-[({6-chloro-7-[(1-methylpiperidin-4-yl)oxy]-2-ox...)
Show SMILES COc1cc(NCc2cc3cc(Cl)c(OC4CCN(C)CC4)cc3[nH]c2=O)ccc1C#N
Show InChI InChI=1S/C24H25ClN4O3/c1-29-7-5-19(6-8-29)32-23-12-21-16(10-20(23)25)9-17(24(30)28-21)14-27-18-4-3-15(13-26)22(11-18)31-2/h3-4,9-12,19,27H,5-8,14H2,1-2H3,(H,28,30)
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50526382
PNG
(CHEMBL4466578)
Show SMILES Cn1c(cc2ccccc12)-c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1(O)CC1
Show InChI InChI=1S/C24H25N3O3/c1-25-20-5-3-2-4-19(20)16-21(25)17-6-8-18(9-7-17)22(28)26-12-14-27(15-13-26)23(29)24(30)10-11-24/h2-9,16,30H,10-15H2,1H3
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FORMA Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition an...

Bioorg Med Chem Lett 29: 1001-1006 (2019)


Article DOI: 10.1016/j.bmcl.2019.02.012
BindingDB Entry DOI: 10.7270/Q2CJ8HXW
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383860
PNG
(US10280150, Cmpd No I-143 | US10550099, Compound I...)
Show SMILES COc1cc2[nH]c(=O)c(cc2cc1Cl)[C@H](C)Nc1ncc(C#N)c(OC)n1 |r|
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n/an/a 36n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383868
PNG
(US10280150, Cmpd No I-151 | US10550099, Compound I...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OCc4ccccn4)cc3[nH]c2=O)ncc1C#N |r|
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n/an/a 36n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383898
PNG
(US10280150, Cmpd No I-181 | US10550099, Compound I...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)c(F)cc3[nH]c2=O)ncc1C#N |r|
PDB

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n/an/a 37n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
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