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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Mitogen-activated protein kinase 1' and Ligand = 'BDBM50030882'   
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
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030882
PNG
(CHEMBL3356114)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1/C25H30N4O4/c1-18(30)19-2-6-22(7-3-19)28-12-14-29(15-13-28)24(32)17-27-11-10-20(16-27)25(33)26-21-4-8-23(31)9-5-21/h2-9,20,31H,10-17H2,1H3,(H,26,33)
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n/an/a 1.06E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of unphosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030882
PNG
(CHEMBL3356114)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1/C25H30N4O4/c1-18(30)19-2-6-22(7-3-19)28-12-14-29(15-13-28)24(32)17-27-11-10-20(16-27)25(33)26-21-4-8-23(31)9-5-21/h2-9,20,31H,10-17H2,1H3,(H,26,33)
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n/an/a 1.89E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated ERK2 (unknown origin) by temperature dependent fluorescence (TdF) assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030882
PNG
(CHEMBL3356114)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1/C25H30N4O4/c1-18(30)19-2-6-22(7-3-19)28-12-14-29(15-13-28)24(32)17-27-11-10-20(16-27)25(33)26-21-4-8-23(31)9-5-21/h2-9,20,31H,10-17H2,1H3,(H,26,33)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of inactive ERK2 (unknown origin) coupled with human MEK1 using IMAP peptide substrate after 30 mins by coupled ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030882
PNG
(CHEMBL3356114)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1/C25H30N4O4/c1-18(30)19-2-6-22(7-3-19)28-12-14-29(15-13-28)24(32)17-27-11-10-20(16-27)25(33)26-21-4-8-23(31)9-5-21/h2-9,20,31H,10-17H2,1H3,(H,26,33)
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n/an/a 1.52E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
ATP competitive inhibition of activated Erk2 (unknown origin) by biochemical assay


Bioorg Med Chem Lett 25: 1627-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.049
BindingDB Entry DOI: 10.7270/Q2BK1F1S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030882
PNG
(CHEMBL3356114)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1/C25H30N4O4/c1-18(30)19-2-6-22(7-3-19)28-12-14-29(15-13-28)24(32)17-27-11-10-20(16-27)25(33)26-21-4-8-23(31)9-5-21/h2-9,20,31H,10-17H2,1H3,(H,26,33)
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n/an/a 1.86E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of activated ERK2 (unknown origin) using IMAP peptide substrate after 30 mins by activated ERK2 assay


J Med Chem 57: 8817-26 (2014)


Article DOI: 10.1021/jm500847m
BindingDB Entry DOI: 10.7270/Q2Q52R6D
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030882
PNG
(CHEMBL3356114)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1/C25H30N4O4/c1-18(30)19-2-6-22(7-3-19)28-12-14-29(15-13-28)24(32)17-27-11-10-20(16-27)25(33)26-21-4-8-23(31)9-5-21/h2-9,20,31H,10-17H2,1H3,(H,26,33)
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n/an/an/a 1.06E+3n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to non-phosphorylated Erk2 (unknown origin) by TdF assay


Bioorg Med Chem Lett 25: 1627-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.049
BindingDB Entry DOI: 10.7270/Q2BK1F1S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50030882
PNG
(CHEMBL3356114)
Show SMILES CC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCC(C1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1/C25H30N4O4/c1-18(30)19-2-6-22(7-3-19)28-12-14-29(15-13-28)24(32)17-27-11-10-20(16-27)25(33)26-21-4-8-23(31)9-5-21/h2-9,20,31H,10-17H2,1H3,(H,26,33)
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n/an/an/a 1.90E+3n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to activated Erk2 (unknown origin) by TdF assay


Bioorg Med Chem Lett 25: 1627-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.049
BindingDB Entry DOI: 10.7270/Q2BK1F1S
More data for this
Ligand-Target Pair