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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin D' and Ligand = 'BDBM50372181'   
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))
BDBM50372181
PNG
(CHEMBL403727)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 |r|
Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
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MMDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
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PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
291n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human cathepsin D


Bioorg Med Chem Lett 18: 414-7 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.116
BindingDB Entry DOI: 10.7270/Q2RV0PJH
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50372181
PNG
(CHEMBL403727)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@H](CN1)Oc1ccccc1 |r|
Show InChI InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
291n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 418-22 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.053
BindingDB Entry DOI: 10.7270/Q2P84CRH
More data for this
Ligand-Target Pair