BindingDB PrimarySearch

BDBM16753 2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl]-1H-pyrrol-1-yl]-N-(diaminomethylidene)acetamide::Acylguanidine, 7c::CHEMBL253237::N-{2-[2-[4-(4-Acetyl-phenoxy)-phenyl]-5-(2-chloro-phenyl)-pyrrol-1-yl]-acetyl}-guanidine

SMILES: CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1

InChI Key: InChIKey=MIEKBLPHNQZVQQ-UHFFFAOYSA-N

Data: 9 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 16753
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Beta-secretase 1 (Homo sapiens (Human))	BDBM16753 (2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	4.5	22
Wyeth Research					Assay Description A homogenous, continuous fluorescence resonance energy transfer (FRET) assay was used to assess compound inhibition of enzyme based on the cleavage o...				J Med Chem 49: 6158-61 (2006) Article DOI: 10.1021/jm0607451 BindingDB Entry DOI: 10.7270/Q2M043NG
Wyeth Research					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 2 (Homo sapiens (Human))	BDBM16753 (2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	4.5	22
Wyeth Research					Assay Description A homogenous, continuous fluorescence resonance energy transfer (FRET) assay was used to assess compound inhibition of enzyme based on the cleavage o...				J Med Chem 49: 6158-61 (2006) Article DOI: 10.1021/jm0607451 BindingDB Entry DOI: 10.7270/Q2M043NG
Wyeth Research					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM16753 (2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	4.5	22
Wyeth Research					Assay Description A homogenous, continuous fluorescence resonance energy transfer (FRET) assay was used to assess compound inhibition of enzyme based on the cleavage o...				J Med Chem 49: 6158-61 (2006) Article DOI: 10.1021/jm0607451 BindingDB Entry DOI: 10.7270/Q2M043NG
Wyeth Research					More data for this Ligand-Target Pair
Pepsin (Homo sapiens (Human))	BDBM16753 (2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	4.5	22
Wyeth Research					Assay Description A homogenous, continuous fluorescence resonance energy transfer (FRET) assay was used to assess compound inhibition of enzyme based on the cleavage o...				J Med Chem 49: 6158-61 (2006) Article DOI: 10.1021/jm0607451 BindingDB Entry DOI: 10.7270/Q2M043NG
Wyeth Research					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM16753 (2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of BACE2				Bioorg Med Chem Lett 18: 1063-6 (2008) Article DOI: 10.1016/j.bmcl.2007.12.010 BindingDB Entry DOI: 10.7270/Q22807CT
Wyeth Research Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16753 (2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of BACE1 by FRET assay				Bioorg Med Chem Lett 18: 1063-6 (2008) Article DOI: 10.1016/j.bmcl.2007.12.010 BindingDB Entry DOI: 10.7270/Q22807CT
Wyeth Research Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM16753 (2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of BACE1				Bioorg Med Chem Lett 18: 767-71 (2008) Article DOI: 10.1016/j.bmcl.2007.11.043 BindingDB Entry DOI: 10.7270/Q27S7PK8
Wyeth Research Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin D (Homo sapiens (Human))	BDBM16753 (2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.89E+4	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 18: 1063-6 (2008) Article DOI: 10.1016/j.bmcl.2007.12.010 BindingDB Entry DOI: 10.7270/Q22807CT
Wyeth Research Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM16753 (2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of BACE1 assessed as reduction of total cellular amyloid beta formation by ELISA				Bioorg Med Chem Lett 18: 1063-6 (2008) Article DOI: 10.1016/j.bmcl.2007.12.010 BindingDB Entry DOI: 10.7270/Q22807CT
Wyeth Research Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)