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Compile Data Set for Download or QSAR

Found 199 hits Enz. Inhib. hit(s) with Target = 'TNNI3K' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
TNNI3K


(Homo sapiens)
BDBM50118382
PNG
(CHEMBL3613198)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(Br)c23)c1
Show InChI InChI=1S/C15H17BrN6O2S/c1-17-25(23,24)9-4-5-12(22(2)3)11(6-9)21-15-13-10(16)7-18-14(13)19-8-20-15/h4-8,17H,1-3H3,(H2,18,19,20,21)
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n/an/a 0.700n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution a...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118381
PNG
(CHEMBL3613197)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(C)c23)c1
Show InChI InChI=1S/C16H20N6O2S/c1-10-8-18-15-14(10)16(20-9-19-15)21-12-7-11(25(23,24)17-2)5-6-13(12)22(3)4/h5-9,17H,1-4H3,(H2,18,19,20,21)
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution a...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118384
PNG
(CHEMBL3613305)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1
Show InChI InChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution a...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TNNI3K


(Homo sapiens)
BDBM50118383
PNG
(CHEMBL3613199)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(C)c23)c1
Show InChI InChI=1S/C18H22N6O3S/c1-12-10-20-17-16(12)18(22-11-21-17)23-14-9-13(28(25,26)19-2)3-4-15(14)24-5-7-27-8-6-24/h3-4,9-11,19H,5-8H2,1-2H3,(H2,20,21,22,23)
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution a...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118381
PNG
(CHEMBL3613197)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(C)c23)c1
Show InChI InChI=1S/C16H20N6O2S/c1-10-8-18-15-14(10)16(20-9-19-15)21-12-7-11(25(23,24)17-2)5-6-13(12)22(3)4/h5-9,17H,1-4H3,(H2,18,19,20,21)
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118382
PNG
(CHEMBL3613198)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(Br)c23)c1
Show InChI InChI=1S/C15H17BrN6O2S/c1-17-25(23,24)9-4-5-12(22(2)3)11(6-9)21-15-13-10(16)7-18-14(13)19-8-20-15/h4-8,17H,1-3H3,(H2,18,19,20,21)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118384
PNG
(CHEMBL3613305)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1
Show InChI InChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TNNI3K


(Homo sapiens)
BDBM50118388
PNG
(CHEMBL3613309)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]c(cc23)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C24H23F3N6O3S/c1-28-37(34,35)17-5-6-21(33-7-9-36-10-8-33)20(12-17)32-23-18-13-19(31-22(18)29-14-30-23)15-3-2-4-16(11-15)24(25,26)27/h2-6,11-14,28H,7-10H2,1H3,(H2,29,30,31,32)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution a...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118429
PNG
(CHEMBL3613185)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)-c2ccccc2C)c1
Show InChI InChI=1S/C20H19N5O2S/c1-13-6-3-4-9-16(13)18-11-17-19(22-12-23-20(17)25-18)24-14-7-5-8-15(10-14)28(26,27)21-2/h3-12,21H,1-2H3,(H2,22,23,24,25)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118467
PNG
(CHEMBL3613189)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C19H17N5O3S/c1-20-28(26,27)15-4-2-3-13(9-15)23-18-16-10-17(24-19(16)22-11-21-18)12-5-7-14(25)8-6-12/h2-11,20,25H,1H3,(H2,21,22,23,24)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118383
PNG
(CHEMBL3613199)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(C)c23)c1
Show InChI InChI=1S/C18H22N6O3S/c1-12-10-20-17-16(12)18(22-11-21-17)23-14-9-13(28(25,26)19-2)3-4-15(14)24-5-7-27-8-6-24/h3-4,9-11,19H,5-8H2,1-2H3,(H2,20,21,22,23)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118464
PNG
(CHEMBL3613186)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)-c2cccc(C)c2)c1
Show InChI InChI=1S/C20H19N5O2S/c1-13-5-3-6-14(9-13)18-11-17-19(22-12-23-20(17)25-18)24-15-7-4-8-16(10-15)28(26,27)21-2/h3-12,21H,1-2H3,(H2,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118465
PNG
(CHEMBL3613187)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)-c2ccc(C)cc2)c1
Show InChI InChI=1S/C20H19N5O2S/c1-13-6-8-14(9-7-13)18-11-17-19(22-12-23-20(17)25-18)24-15-4-3-5-16(10-15)28(26,27)21-2/h3-12,21H,1-2H3,(H2,22,23,24,25)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118386
PNG
(CHEMBL3613307)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(cc23)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C22H21F3N6O2S/c1-26-34(32,33)15-7-8-19(31(2)3)18(10-15)30-21-16-11-17(29-20(16)27-12-28-21)13-5-4-6-14(9-13)22(23,24)25/h4-12,26H,1-3H3,(H2,27,28,29,30)
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n/an/a 13n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118386
PNG
(CHEMBL3613307)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(cc23)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C22H21F3N6O2S/c1-26-34(32,33)15-7-8-19(31(2)3)18(10-15)30-21-16-11-17(29-20(16)27-12-28-21)13-5-4-6-14(9-13)22(23,24)25/h4-12,26H,1-3H3,(H2,27,28,29,30)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution a...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118388
PNG
(CHEMBL3613309)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]c(cc23)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C24H23F3N6O3S/c1-28-37(34,35)17-5-6-21(33-7-9-36-10-8-33)20(12-17)32-23-18-13-19(31-22(18)29-14-30-23)15-3-2-4-16(11-15)24(25,26)27/h2-6,11-14,28H,7-10H2,1H3,(H2,29,30,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118468
PNG
(CHEMBL3613190)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)-c2ccncc2)c1
Show InChI InChI=1S/C18H16N6O2S/c1-19-27(25,26)14-4-2-3-13(9-14)23-17-15-10-16(12-5-7-20-8-6-12)24-18(15)22-11-21-17/h2-11,19H,1H3,(H2,21,22,23,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118472
PNG
(CHEMBL3613193)
Show SMILES CNS(=O)(=O)c1ccc(Cl)c(Nc2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C13H12ClN5O2S/c1-15-22(20,21)8-2-3-10(14)11(6-8)19-13-9-4-5-16-12(9)17-7-18-13/h2-7,15H,1H3,(H2,16,17,18,19)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118428
PNG
(CHEMBL3613184)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)-c2ccccc2)c1
Show InChI InChI=1S/C19H17N5O2S/c1-20-27(25,26)15-9-5-8-14(10-15)23-18-16-11-17(13-6-3-2-4-7-13)24-19(16)22-12-21-18/h2-12,20H,1H3,(H2,21,22,23,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118424
PNG
(CHEMBL3613181)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(CN)cc4)c23)c1
Show InChI InChI=1S/C20H20N6O2S/c1-22-29(27,28)16-4-2-3-15(9-16)26-20-18-17(11-23-19(18)24-12-25-20)14-7-5-13(10-21)6-8-14/h2-9,11-12,22H,10,21H2,1H3,(H2,23,24,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118417
PNG
(CHEMBL3612666)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(Br)c23)c1
Show InChI InChI=1S/C13H12BrN5O2S/c1-15-22(20,21)9-4-2-3-8(5-9)19-13-11-10(14)6-16-12(11)17-7-18-13/h2-7,15H,1H3,(H2,16,17,18,19)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118416
PNG
(CHEMBL3612665)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(Cl)c23)c1
Show InChI InChI=1S/C13H12ClN5O2S/c1-15-22(20,21)9-4-2-3-8(5-9)19-13-11-10(14)6-16-12(11)17-7-18-13/h2-7,15H,1H3,(H2,16,17,18,19)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118385
PNG
(CHEMBL3613306)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(Br)cc23)c1
Show InChI InChI=1S/C15H17BrN6O2S/c1-17-25(23,24)9-4-5-12(22(2)3)11(6-9)20-14-10-7-13(16)21-15(10)19-8-18-14/h4-8,17H,1-3H3,(H2,18,19,20,21)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution a...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118411
PNG
(CHEMBL3612661)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(C)c23)c1
Show InChI InChI=1S/C14H15N5O2S/c1-9-7-16-13-12(9)14(18-8-17-13)19-10-4-3-5-11(6-10)22(20,21)15-2/h3-8,15H,1-2H3,(H2,16,17,18,19)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118418
PNG
(CHEMBL3612667)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccccc4)c23)c1
Show InChI InChI=1S/C19H17N5O2S/c1-20-27(25,26)15-9-5-8-14(10-15)24-19-17-16(13-6-3-2-4-7-13)11-21-18(17)22-12-23-19/h2-12,20H,1H3,(H2,21,22,23,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118419
PNG
(CHEMBL3613176)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccccc4Cl)c23)c1
Show InChI InChI=1S/C19H16ClN5O2S/c1-21-28(26,27)13-6-4-5-12(9-13)25-19-17-15(10-22-18(17)23-11-24-19)14-7-2-3-8-16(14)20/h2-11,21H,1H3,(H2,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118380
PNG
(CHEMBL3613196)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C17H20N6O3S/c1-18-27(24,25)12-2-3-15(23-6-8-26-9-7-23)14(10-12)22-17-13-4-5-19-16(13)20-11-21-17/h2-5,10-11,18H,6-9H2,1H3,(H2,19,20,21,22)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118385
PNG
(CHEMBL3613306)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(Br)cc23)c1
Show InChI InChI=1S/C15H17BrN6O2S/c1-17-25(23,24)9-4-5-12(22(2)3)11(6-9)20-14-10-7-13(16)21-15(10)19-8-18-14/h4-8,17H,1-3H3,(H2,18,19,20,21)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118395
PNG
(CHEMBL3612646)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]ncc23)c1
Show InChI InChI=1S/C12H12N6O2S/c1-13-21(19,20)9-4-2-3-8(5-9)17-11-10-6-16-18-12(10)15-7-14-11/h2-7,13H,1H3,(H2,14,15,16,17,18)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118379
PNG
(CHEMBL3613195)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C15H18N6O2S/c1-16-24(22,23)10-4-5-13(21(2)3)12(8-10)20-15-11-6-7-17-14(11)18-9-19-15/h4-9,16H,1-3H3,(H2,17,18,19,20)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118379
PNG
(CHEMBL3613195)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C15H18N6O2S/c1-16-24(22,23)10-4-5-13(21(2)3)12(8-10)20-15-11-6-7-17-14(11)18-9-19-15/h4-9,16H,1-3H3,(H2,17,18,19,20)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution a...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118422
PNG
(CHEMBL3613179)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(OC)cc4)c23)c1
Show InChI InChI=1S/C20H19N5O3S/c1-21-29(26,27)16-5-3-4-14(10-16)25-20-18-17(11-22-19(18)23-12-24-20)13-6-8-15(28-2)9-7-13/h3-12,21H,1-2H3,(H2,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118427
PNG
(CHEMBL3613183)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(Br)cc23)c1
Show InChI InChI=1S/C13H12BrN5O2S/c1-15-22(20,21)9-4-2-3-8(5-9)18-12-10-6-11(14)19-13(10)17-7-16-12/h2-7,15H,1H3,(H2,16,17,18,19)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118466
PNG
(CHEMBL3613188)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C20H16F3N5O2S/c1-24-31(29,30)15-7-3-6-14(9-15)27-18-16-10-17(28-19(16)26-11-25-18)12-4-2-5-13(8-12)20(21,22)23/h2-11,24H,1H3,(H2,25,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118420
PNG
(CHEMBL3613177)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)c1
Show InChI InChI=1S/C19H16ClN5O2S/c1-21-28(26,27)15-7-3-6-14(9-15)25-19-17-16(10-22-18(17)23-11-24-19)12-4-2-5-13(20)8-12/h2-11,21H,1H3,(H2,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118396
PNG
(CHEMBL3612647)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C13H13N5O2S/c1-14-21(19,20)10-4-2-3-9(7-10)18-13-11-5-6-15-12(11)16-8-17-13/h2-8,14H,1H3,(H2,15,16,17,18)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118390
PNG
(CHEMBL3613191)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c4ccccc4c23)c1
Show InChI InChI=1S/C17H15N5O2S/c1-18-25(23,24)12-6-4-5-11(9-12)21-16-15-13-7-2-3-8-14(13)22-17(15)20-10-19-16/h2-10,18H,1H3,(H2,19,20,21,22)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118380
PNG
(CHEMBL3613196)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C17H20N6O3S/c1-18-27(24,25)12-2-3-15(23-6-8-26-9-7-23)14(10-12)22-17-13-4-5-19-16(13)20-11-21-17/h2-5,10-11,18H,6-9H2,1H3,(H2,19,20,21,22)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution a...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118426
PNG
(CHEMBL3613182)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(cc4)C(O)=O)c23)c1
Show InChI InChI=1S/C20H17N5O4S/c1-21-30(28,29)15-4-2-3-14(9-15)25-19-17-16(10-22-18(17)23-11-24-19)12-5-7-13(8-6-12)20(26)27/h2-11,21H,1H3,(H,26,27)(H2,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118421
PNG
(CHEMBL3613178)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(Cl)cc4)c23)c1
Show InChI InChI=1S/C19H16ClN5O2S/c1-21-28(26,27)15-4-2-3-14(9-15)25-19-17-16(10-22-18(17)23-11-24-19)12-5-7-13(20)8-6-12/h2-11,21H,1H3,(H2,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118423
PNG
(CHEMBL3613180)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccncc4)c23)c1
Show InChI InChI=1S/C18H16N6O2S/c1-19-27(25,26)14-4-2-3-13(9-14)24-18-16-15(12-5-7-20-8-6-12)10-21-17(16)22-11-23-18/h2-11,19H,1H3,(H2,21,22,23,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118414
PNG
(CHEMBL3612663)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(CC(C)C)c23)c1
Show InChI InChI=1S/C17H21N5O2S/c1-11(2)7-12-9-19-16-15(12)17(21-10-20-16)22-13-5-4-6-14(8-13)25(23,24)18-3/h4-6,8-11,18H,7H2,1-3H3,(H2,19,20,21,22)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118415
PNG
(CHEMBL3612664)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(F)c23)c1
Show InChI InChI=1S/C13H12FN5O2S/c1-15-22(20,21)9-4-2-3-8(5-9)19-13-11-10(14)6-16-12(11)17-7-18-13/h2-7,15H,1H3,(H2,16,17,18,19)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118387
PNG
(CHEMBL3613308)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]c(Br)cc23)c1
Show InChI InChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)22-16-12-9-15(18)23-17(12)21-10-20-16/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118413
PNG
(CHEMBL3612662)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(C(C)C)c23)c1
Show InChI InChI=1S/C16H19N5O2S/c1-10(2)13-8-18-15-14(13)16(20-9-19-15)21-11-5-4-6-12(7-11)24(22,23)17-3/h4-10,17H,1-3H3,(H2,18,19,20,21)
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118469
PNG
(CHEMBL3612079)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)C(O)=O)c1
Show InChI InChI=1S/C14H13N5O4S/c1-15-24(22,23)9-4-2-3-8(5-9)18-12-10-6-11(14(20)21)19-13(10)17-7-16-12/h2-7,15H,1H3,(H,20,21)(H2,16,17,18,19)
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n/an/a 160n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118410
PNG
(CHEMBL3612660)
Show SMILES CNS(=O)(=O)c1cncc(Nc2ncnc3[nH]ccc23)c1
Show InChI InChI=1S/C12H12N6O2S/c1-13-21(19,20)9-4-8(5-14-6-9)18-12-10-2-3-15-11(10)16-7-17-12/h2-7,13H,1H3,(H2,15,16,17,18)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118387
PNG
(CHEMBL3613308)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]c(Br)cc23)c1
Show InChI InChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)22-16-12-9-15(18)23-17(12)21-10-20-16/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution a...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118399
PNG
(CHEMBL3612650)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3NC(=O)Cc23)c1
Show InChI InChI=1S/C13H13N5O3S/c1-14-22(20,21)9-4-2-3-8(5-9)17-12-10-6-11(19)18-13(10)16-7-15-12/h2-5,7,14H,6H2,1H3,(H2,15,16,17,18,19)
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n/an/a 400n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens)
BDBM50118407
PNG
(CHEMBL3612657)
Show SMILES CNS(=O)(=O)c1ccc(C)c(Nc2ncnc3[nH]cnc23)c1
Show InChI InChI=1S/C13H14N6O2S/c1-8-3-4-9(22(20,21)14-2)5-10(8)19-13-11-12(16-6-15-11)17-7-18-13/h3-7,14H,1-2H3,(H2,15,16,17,18,19)
PDB

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n/an/a 500n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo...


J Med Chem 58: 7431-48 (2015)

More data for this
Ligand-Target Pair
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