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BDBM50063574 CHEMBL3398597

SMILES: Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3cnco3)C2)cc1Cl

InChI Key: InChIKey=HMDUWHWFAVYNPC-TWYLJJHKNA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50063574   
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))
BDBM50063574
PNG
(CHEMBL3398597)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3cnco3)C2)cc1Cl |r|
Show InChI InChI=1/C26H28ClN5O4/c27-22-13-20(3-6-23(22)33)29-26(35)19-7-8-30(15-19)16-25(34)32-11-9-31(10-12-32)21-4-1-18(2-5-21)24-14-28-17-36-24/h1-6,13-14,17,19,33H,7-12,15-16H2,(H,29,35)/t19-/s2
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of non-activated Erk2 (unknown origin) using activating Mek1 and peptide substrate by coupled Erk2 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))
BDBM50063574
PNG
(CHEMBL3398597)
Show SMILES Oc1ccc(NC(=O)[C@@H]2CCN(CC(=O)N3CCN(CC3)c3ccc(cc3)-c3cnco3)C2)cc1Cl |r|
Show InChI InChI=1/C26H28ClN5O4/c27-22-13-20(3-6-23(22)33)29-26(35)19-7-8-30(15-19)16-25(34)32-11-9-31(10-12-32)21-4-1-18(2-5-21)24-14-28-17-36-24/h1-6,13-14,17,19,33H,7-12,15-16H2,(H,29,35)/t19-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
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