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BDBM50030886 CHEMBL3356119

SMILES: Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3cccc(Cl)c3)C2)cc1Cl

InChI Key: InChIKey=BIEURYIWALLQOI-XISACWJONA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50030886   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50030886
PNG
(CHEMBL3356119)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3cccc(Cl)c3)C2)cc1Cl |r|
Show InChI InChI=1/C23H26Cl2N4O3/c24-17-2-1-3-19(12-17)28-8-10-29(11-9-28)22(31)15-27-7-6-16(14-27)23(32)26-18-4-5-21(30)20(25)13-18/h1-5,12-13,16,30H,6-11,14-15H2,(H,26,32)/t16-/s2
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PC sid
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n/an/a 700n/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))
BDBM50030886
PNG
(CHEMBL3356119)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3cccc(Cl)c3)C2)cc1Cl |r|
Show InChI InChI=1/C23H26Cl2N4O3/c24-17-2-1-3-19(12-17)28-8-10-29(11-9-28)22(31)15-27-7-6-16(14-27)23(32)26-18-4-5-21(30)20(25)13-18/h1-5,12-13,16,30H,6-11,14-15H2,(H,26,32)/t16-/s2
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PC sid
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n/an/a 150n/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))
BDBM50030886
PNG
(CHEMBL3356119)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3cccc(Cl)c3)C2)cc1Cl |r|
Show InChI InChI=1/C23H26Cl2N4O3/c24-17-2-1-3-19(12-17)28-8-10-29(11-9-28)22(31)15-27-7-6-16(14-27)23(32)26-18-4-5-21(30)20(25)13-18/h1-5,12-13,16,30H,6-11,14-15H2,(H,26,32)/t16-/s2
PDB
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PC sid
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n/an/a 70n/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))
BDBM50030886
PNG
(CHEMBL3356119)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3cccc(Cl)c3)C2)cc1Cl |r|
Show InChI InChI=1/C23H26Cl2N4O3/c24-17-2-1-3-19(12-17)28-8-10-29(11-9-28)22(31)15-27-7-6-16(14-27)23(32)26-18-4-5-21(30)20(25)13-18/h1-5,12-13,16,30H,6-11,14-15H2,(H,26,32)/t16-/s2
PDB
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n/an/a 2.10E+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