Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cathepsin D' and Ligand = 'BDBM50055931'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cathepsin D (Homo sapiens (Human))	BDBM50055931 (CHEMBL3321933 | US9884814, Compound 272) Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(cc2)-c2nnn[nH]2)cc1OC |r| Show InChI InChI=1S/C28H36N8O4/c1-39-23-13-10-20(15-24(23)40-2)16-25(37)32-28(29)31-22(14-18-6-4-3-5-7-18)27(38)30-17-19-8-11-21(12-9-19)26-33-35-36-34-26/h8-13,15,18,22H,3-7,14,16-17H2,1-2H3,(H,30,38)(H3,29,31,32,37)(H,33,34,35,36)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	44	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
Cathepsin D (Homo sapiens (Human))	BDBM50055931 (CHEMBL3321933 | US9884814, Compound 272) Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(cc2)-c2nnn[nH]2)cc1OC |r| Show InChI InChI=1S/C28H36N8O4/c1-39-23-13-10-20(15-24(23)40-2)16-25(37)32-28(29)31-22(14-18-6-4-3-5-7-18)27(38)30-17-19-8-11-21(12-9-19)26-33-35-36-34-26/h8-13,15,18,22H,3-7,14,16-17H2,1-2H3,(H,30,38)(H3,29,31,32,37)(H,33,34,35,36)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	44	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 (Bos taurus)	BDBM50055931 (CHEMBL3321933 | US9884814, Compound 272) Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2ccc(cc2)-c2nnn[nH]2)cc1OC |r| Show InChI InChI=1S/C28H36N8O4/c1-39-23-13-10-20(15-24(23)40-2)16-25(37)32-28(29)31-22(14-18-6-4-3-5-7-18)27(38)30-17-19-8-11-21(12-9-19)26-33-35-36-34-26/h8-13,15,18,22H,3-7,14,16-17H2,1-2H3,(H,30,38)(H3,29,31,32,37)(H,33,34,35,36)/t22-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of cathepsin D in bovine cartilage explants assessed as reduction in sulphated GAGs level after 3 days by spectrophotometric 1,9-dimethylm...				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