BDBM50231481 3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-1H-pyrrol-2-yl)phenyl)benzamide::3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide::3-bromo-N-{4-[1-(2-guanidino-2-oxo-ethyl)-5-phenyl-1H-pyrrol-2-yl]-phenyl}-benzamide::CHEMBL252189

SMILES: NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1

InChI Key: InChIKey=XWWAMKGNSKOVNS-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 = 50231481   

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50231481 (3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...) Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1 Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)	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	5.60E+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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50231481 (3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...) Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1 Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)	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	600	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin D (Homo sapiens (Human))	BDBM50231481 (3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...) Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1 Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)	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	2.10E+3	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
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM50231481 (3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...) Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1 Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	500	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
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50231481 (3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...) Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1 Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)	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	600	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research Curated by ChEMBL					Assay Description Inhibition of human BACE1 by FRET assay				Bioorg Med Chem Lett 20: 632-5 (2010) Article DOI: 10.1016/j.bmcl.2009.11.052 BindingDB Entry DOI: 10.7270/Q20Z73BN
					More data for this Ligand-Target Pair				3D Structure (crystal)