BDBM50265972 CHEMBL4074437

SMILES: COCCN1CCc2[nH]c(cc2C1=O)-c1ccnc(NC2CCOCC2)n1

InChI Key: InChIKey=LYRLKFUHEVBCHD-UHFFFAOYSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 50265972   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50265972 (CHEMBL4074437) Show SMILES COCCN1CCc2[nH]c(cc2C1=O)-c1ccnc(NC2CCOCC2)n1 Show InChI InChI=1S/C19H25N5O3/c1-26-11-8-24-7-3-15-14(18(24)25)12-17(22-15)16-2-6-20-19(23-16)21-13-4-9-27-10-5-13/h2,6,12-13,22H,3-5,7-11H2,1H3,(H,20,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels				J Med Chem 60: 3438-3450 (2017) Article DOI: 10.1021/acs.jmedchem.7b00267 BindingDB Entry DOI: 10.7270/Q2FJ2K8J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50265972 (CHEMBL4074437) Show SMILES COCCN1CCc2[nH]c(cc2C1=O)-c1ccnc(NC2CCOCC2)n1 Show InChI InChI=1S/C19H25N5O3/c1-26-11-8-24-7-3-15-14(18(24)25)12-17(22-15)16-2-6-20-19(23-16)21-13-4-9-27-10-5-13/h2,6,12-13,22H,3-5,7-11H2,1H3,(H,20,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP				J Med Chem 60: 3438-3450 (2017) Article DOI: 10.1021/acs.jmedchem.7b00267 BindingDB Entry DOI: 10.7270/Q2FJ2K8J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50265972 (CHEMBL4074437) Show SMILES COCCN1CCc2[nH]c(cc2C1=O)-c1ccnc(NC2CCOCC2)n1 Show InChI InChI=1S/C19H25N5O3/c1-26-11-8-24-7-3-15-14(18(24)25)12-17(22-15)16-2-6-20-19(23-16)21-13-4-9-27-10-5-13/h2,6,12-13,22H,3-5,7-11H2,1H3,(H,20,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	<1.10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ERK2 (unknown origin) in the presence of 60 uM ATP				J Med Chem 60: 3438-3450 (2017) Article DOI: 10.1021/acs.jmedchem.7b00267 BindingDB Entry DOI: 10.7270/Q2FJ2K8J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50265972 (CHEMBL4074437) Show SMILES COCCN1CCc2[nH]c(cc2C1=O)-c1ccnc(NC2CCOCC2)n1 Show InChI InChI=1S/C19H25N5O3/c1-26-11-8-24-7-3-15-14(18(24)25)12-17(22-15)16-2-6-20-19(23-16)21-13-4-9-27-10-5-13/h2,6,12-13,22H,3-5,7-11H2,1H3,(H,20,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels				J Med Chem 60: 3438-3450 (2017) Article DOI: 10.1021/acs.jmedchem.7b00267 BindingDB Entry DOI: 10.7270/Q2FJ2K8J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1 (Homo sapiens (Human))	BDBM50265972 (CHEMBL4074437) Show SMILES COCCN1CCc2[nH]c(cc2C1=O)-c1ccnc(NC2CCOCC2)n1 Show InChI InChI=1S/C19H25N5O3/c1-26-11-8-24-7-3-15-14(18(24)25)12-17(22-15)16-2-6-20-19(23-16)21-13-4-9-27-10-5-13/h2,6,12-13,22H,3-5,7-11H2,1H3,(H,20,21,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of MEK1 (unknown origin)				J Med Chem 60: 3438-3450 (2017) Article DOI: 10.1021/acs.jmedchem.7b00267 BindingDB Entry DOI: 10.7270/Q2FJ2K8J
					More data for this Ligand-Target Pair