BDBM50055924 CHEMBL3321940::US9884814, Compound 270

SMILES: COc1cc(Br)c(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2cccc(c2)-c2nnn[nH]2)cc1OC

InChI Key: InChIKey=CHNKTSAOYXIGRF-JOCHJYFZSA-N

Data: 2 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 2 hits for monomerid = 50055924   

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
Cathepsin D (Homo sapiens (Human))	BDBM50055924 (CHEMBL3321940 | US9884814, Compound 270) Show SMILES COc1cc(Br)c(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2cccc(c2)-c2nnn[nH]2)cc1OC |r| Show InChI InChI=1S/C28H35BrN8O4/c1-40-23-13-20(21(29)15-24(23)41-2)14-25(38)33-28(30)32-22(12-17-7-4-3-5-8-17)27(39)31-16-18-9-6-10-19(11-18)26-34-36-37-35-26/h6,9-11,13,15,17,22H,3-5,7-8,12,14,16H2,1-2H3,(H,31,39)(H3,30,32,33,38)(H,34,35,36,37)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	140	n/a	n/a	n/a	n/a	5.5	25
MERCK PATENT GMBH US Patent					Assay Description In order to identify modulators of cathepsin D activity, a continuous enzymatic test was carried out with a synthetic peptide which carries a fluores...				US Patent US9884814 (2018) BindingDB Entry DOI: 10.7270/Q25Q4Z3V
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50055924 (CHEMBL3321940 | US9884814, Compound 270) Show SMILES COc1cc(Br)c(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2cccc(c2)-c2nnn[nH]2)cc1OC |r| Show InChI InChI=1S/C28H35BrN8O4/c1-40-23-13-20(21(29)15-24(23)41-2)14-25(38)33-28(30)32-22(12-17-7-4-3-5-8-17)27(39)31-16-18-9-6-10-19(11-18)26-34-36-37-35-26/h6,9-11,13,15,17,22H,3-5,7-8,12,14,16H2,1-2H3,(H,31,39)(H3,30,32,33,38)(H,34,35,36,37)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin D using MCA-labeled GKPILFFRLK(Dnp)-D-R-NH2 peptide by fluorescence-based assay				Bioorg Med Chem Lett 24: 4141-50 (2014) Article DOI: 10.1016/j.bmcl.2014.07.054 BindingDB Entry DOI: 10.7270/Q2W95BV1
					More data for this Ligand-Target Pair