BindingDB PrimarySearch_ki

Search and Browse
- Target
- Compound
- Special tools
- Citation
- Special Data Sets
- Other Databases
  - PDB 85% 100% Seq ID
  - UniProtKB/Swiss-Prot
  - UniProtKB/TrEMBL
  - PubMed
Download
- All Compounds & Data
- Target Names &
  - Ki IC50 Kd EC50
  - ΔG° ΔH° -TΔS°
Enter Data

BDBM50055908 CHEMBL3321925::US9884814, Compound 141

SMILES: COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC

InChI Key: InChIKey=IZIUZEPBXLRZLW-JOCHJYFZSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50055908
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
Renin (Homo sapiens (Human))	BDBM50055908 (CHEMBL3321925 \| US9884814, Compound 141) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck KGaA Curated by ChEMBL					Assay Description Inhibition of human recombinant renin using quenched Dabcyl-g-Abu-IHPFHLVIHT-Edans peptide substrate 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
Merck KGaA Curated by ChEMBL					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50055908 (CHEMBL3321925 \| US9884814, Compound 141) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	58	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
MERCK PATENT GMBH US Patent					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin D (Bos taurus)	BDBM50055908 (CHEMBL3321925 \| US9884814, Compound 141) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	330	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
Merck KGaA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin D (Homo sapiens (Human))	BDBM50055908 (CHEMBL3321925 \| US9884814, Compound 141) Show SMILES Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	58	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
Merck KGaA Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)