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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin D' and Ligand = 'BDBM50084626'   
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))
BDBM50084626
PNG
(CHEMBL284440 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-N...)
Show SMILES O[C@@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C38H35Cl2N3O8/c39-26-11-13-32(29(40)20-26)49-22-35(45)41-30(18-24-6-2-1-3-7-24)31(44)21-42(16-14-25-10-12-33-34(19-25)51-23-50-33)36(46)15-17-43-37(47)27-8-4-5-9-28(27)38(43)48/h1-13,19-20,30-31,44H,14-18,21-23H2,(H,41,45)/t30-,31-/m0/s1
PDB
MMDB

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KEGG

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PC sid
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PubMed
3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human Cathepsin D


J Med Chem 45: 1412-9 (2002)


BindingDB Entry DOI: 10.7270/Q25T3JSH
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50084626
PNG
(CHEMBL284440 | N-(2-Benzo[1,3]dioxol-5-yl-ethyl)-N...)
Show SMILES O[C@@H](CN(CCc1ccc2OCOc2c1)C(=O)CCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C38H35Cl2N3O8/c39-26-11-13-32(29(40)20-26)49-22-35(45)41-30(18-24-6-2-1-3-7-24)31(44)21-42(16-14-25-10-12-33-34(19-25)51-23-50-33)36(46)15-17-43-37(47)27-8-4-5-9-28(27)38(43)48/h1-13,19-20,30-31,44H,14-18,21-23H2,(H,41,45)/t30-,31-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
9n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against aspartic proteases


J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair