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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Mitogen-activated protein kinase 1' and Ligand = 'BDBM50030877'   
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))
BDBM50030877
PNG
(CHEMBL3356124)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3nc4ccccc4s3)C2)cc1Cl |r|
Show InChI InChI=1/C24H26ClN5O3S/c25-18-13-17(5-6-20(18)31)26-23(33)16-7-8-28(14-16)15-22(32)29-9-11-30(12-10-29)24-27-19-3-1-2-4-21(19)34-24/h1-6,13,16,31H,7-12,14-15H2,(H,26,33)/t16-/s2
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n/an/a 170n/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))
BDBM50030877
PNG
(CHEMBL3356124)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3nc4ccccc4s3)C2)cc1Cl |r|
Show InChI InChI=1/C24H26ClN5O3S/c25-18-13-17(5-6-20(18)31)26-23(33)16-7-8-28(14-16)15-22(32)29-9-11-30(12-10-29)24-27-19-3-1-2-4-21(19)34-24/h1-6,13,16,31H,7-12,14-15H2,(H,26,33)/t16-/s2
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n/an/a 270n/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))
BDBM50030877
PNG
(CHEMBL3356124)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3nc4ccccc4s3)C2)cc1Cl |r|
Show InChI InChI=1/C24H26ClN5O3S/c25-18-13-17(5-6-20(18)31)26-23(33)16-7-8-28(14-16)15-22(32)29-9-11-30(12-10-29)24-27-19-3-1-2-4-21(19)34-24/h1-6,13,16,31H,7-12,14-15H2,(H,26,33)/t16-/s2
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n/an/a 480n/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))
BDBM50030877
PNG
(CHEMBL3356124)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3nc4ccccc4s3)C2)cc1Cl |r|
Show InChI InChI=1/C24H26ClN5O3S/c25-18-13-17(5-6-20(18)31)26-23(33)16-7-8-28(14-16)15-22(32)29-9-11-30(12-10-29)24-27-19-3-1-2-4-21(19)34-24/h1-6,13,16,31H,7-12,14-15H2,(H,26,33)/t16-/s2
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n/an/a 1.60E+3n/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