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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase TNNI3K' and Ligand = 'BDBM50178310'   
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
Serine/threonine-protein kinase TNNI3K


(Homo sapiens (Human))
BDBM50178310
PNG
(CHEMBL3815093)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)c(OC)cc23)c1
Show InChI InChI=1S/C19H23N5O4S/c1-20-29(25,26)12-6-7-16(24(2)3)15(8-12)23-19-13-9-17(27-4)18(28-5)10-14(13)21-11-22-19/h6-11,20H,1-5H3,(H,21,22,23)
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n/an/a 25n/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 59: 10629-10641 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01342
BindingDB Entry DOI: 10.7270/Q2V126RT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TNNI3K


(Homo sapiens (Human))
BDBM50178310
PNG
(CHEMBL3815093)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)c(OC)cc23)c1
Show InChI InChI=1S/C19H23N5O4S/c1-20-29(25,26)12-6-7-16(24(2)3)15(8-12)23-19-13-9-17(27-4)18(28-5)10-14(13)21-11-22-19/h6-11,20H,1-5H3,(H,21,22,23)
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n/an/a 25n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TNNI3K (unknown origin)


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00700
BindingDB Entry DOI: 10.7270/Q23X8BG9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TNNI3K


(Homo sapiens (Human))
BDBM50178310
PNG
(CHEMBL3815093)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)c(OC)cc23)c1
Show InChI InChI=1S/C19H23N5O4S/c1-20-29(25,26)12-6-7-16(24(2)3)15(8-12)23-19-13-9-17(27-4)18(28-5)10-14(13)21-11-22-19/h6-11,20H,1-5H3,(H,21,22,23)
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n/an/a 25n/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...


Bioorg Med Chem Lett 26: 3355-3358 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.033
BindingDB Entry DOI: 10.7270/Q27083BJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TNNI3K


(Homo sapiens (Human))
BDBM50178310
PNG
(CHEMBL3815093)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)c(OC)cc23)c1
Show InChI InChI=1S/C19H23N5O4S/c1-20-29(25,26)12-6-7-16(24(2)3)15(8-12)23-19-13-9-17(27-4)18(28-5)10-14(13)21-11-22-19/h6-11,20H,1-5H3,(H,21,22,23)
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n/an/a 100n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human myc-TNNI3K expressed in HEK-MSR2 cells assessed as reduction in TNNI3K autophosphorylation preincubated for 30 mins followed by p...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00700
BindingDB Entry DOI: 10.7270/Q23X8BG9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase TNNI3K


(Homo sapiens (Human))
BDBM50178310
PNG
(CHEMBL3815093)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)c(OC)cc23)c1
Show InChI InChI=1S/C19H23N5O4S/c1-20-29(25,26)12-6-7-16(24(2)3)15(8-12)23-19-13-9-17(27-4)18(28-5)10-14(13)21-11-22-19/h6-11,20H,1-5H3,(H,21,22,23)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSR2 cells incubated for 30 mins by time resolved fluorescence assay


Bioorg Med Chem Lett 26: 3355-3358 (2016)


Article DOI: 10.1016/j.bmcl.2016.05.033
BindingDB Entry DOI: 10.7270/Q27083BJ
More data for this
Ligand-Target Pair