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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin D' and Ligand = 'BDBM50055932'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cathepsin D


(Homo sapiens (Human))
BDBM50055932
PNG
(CHEMBL3321932 | US9884814, Compound 212)
Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2cccc(c2)-c2nnn[nH]2)cc1OC |r|
Show InChI InChI=1S/C28H36N8O4/c1-39-23-12-11-19(15-24(23)40-2)16-25(37)32-28(29)31-22(14-18-7-4-3-5-8-18)27(38)30-17-20-9-6-10-21(13-20)26-33-35-36-34-26/h6,9-13,15,18,22H,3-5,7-8,14,16-17H2,1-2H3,(H,30,38)(H3,29,31,32,37)(H,33,34,35,36)/t22-/m1/s1
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US Patent
n/an/a 92n/an/an/an/a5.525



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))
BDBM50055932
PNG
(CHEMBL3321932 | US9884814, Compound 212)
Show SMILES COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)NCc2cccc(c2)-c2nnn[nH]2)cc1OC |r|
Show InChI InChI=1S/C28H36N8O4/c1-39-23-12-11-19(15-24(23)40-2)16-25(37)32-28(29)31-22(14-18-7-4-3-5-8-18)27(38)30-17-20-9-6-10-21(13-20)26-33-35-36-34-26/h6,9-13,15,18,22H,3-5,7-8,14,16-17H2,1-2H3,(H,30,38)(H3,29,31,32,37)(H,33,34,35,36)/t22-/m1/s1
PDB
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KEGG

UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 92n/an/an/an/an/an/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