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PubMed code 23906342

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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
RAF serine/threonine protein kinase


(Homo sapiens (human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a 8.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged wild type BRAF (unknown origin) expressed in baculovirus system using GST-MEK1(K96R) as substrate after 20 mins


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a 66n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-6-tagged Aurora kinase B (unknown origin) expressed in baculovirus system after 60 mins


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
Platelet-derived growth factor subunit B (PDGFB)


(Homo sapiens (Human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a 120n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of PDGFR beta (unknown origin) using biotinylated poly-Glu-Tyr (4:1) as substrate preincubated for 5 mins measured after 12 hrs


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a 580n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CDK2/CycA (unknown origin) using histone H1 as substrate after 20 mins


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
Platelet-derived growth factor subunit A


(Homo sapiens)
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a 610n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of PDGFR alpha (unknown origin) using biotinylated poly-Glu-Tyr (4:1) as substrate preincubated for 5 mins measured after 12 hrs


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a 790n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CDK1/CycB (unknown origin) using histone H1 as substrate after 20 mins


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CHK1 (unknown origin) using alpha-casein as substrate after 20 mins


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged IKK beta (unknown origin) expressed in baculovirus system using IkappaBalpha as substrate after 40 mins


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of Insulin receptor (unknown origin) using biotinylated poly-Glu-Tyr (4:1) as substrate preincubated for 5 mins measured after 12 hrs


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 1


(Homo sapiens (human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged MEKK1 (unknown origin) expressed in baculovirus system using MBP as substrate after 60 mins


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of N-terminal peptide (DYKDDDD)-tagged EGFR (unknown origin) expressed in baculovirus system using biotinylated poly-Glu-Tyr (4:1) as subs...


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of CK1delta (unknown origin) using CK1tide as substrate after 20 mins


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of C-terminal FLAG-tagged ERK1 expressed in baculovirus system (unknown origin) using MBP as substrate after 60 mins


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM99471
PNG
(US8497274, 32)
Show SMILES Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of c-Met receptor (unknown origin) using biotinylated poly-Glu-Tyr (4:1) as substrate preincubated for 5 mins measured after 12 hrs


J Med Chem 56: 6478-94 (2013)


Article DOI: 10.1021/jm400778d
BindingDB Entry DOI: 10.7270/Q2W95BPS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%