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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50208839   
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 S


(Homo sapiens (Human))
BDBM50208839
PNG
((R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohex...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@H](COCc1ccccc1)C#N)N1CCOCC1
Show InChI InChI=1S/C25H35N3O4/c26-17-23(19-32-18-21-9-5-2-6-10-21)27-25(30)22(15-20-7-3-1-4-8-20)16-24(29)28-11-13-31-14-12-28/h2,5-6,9-10,20,22-23H,1,3-4,7-8,11-16,18-19H2,(H,27,30)/t22-,23-/m1/s1
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Article
PubMed
n/an/a 37n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208839
PNG
((R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohex...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@H](COCc1ccccc1)C#N)N1CCOCC1
Show InChI InChI=1S/C25H35N3O4/c26-17-23(19-32-18-21-9-5-2-6-10-21)27-25(30)22(15-20-7-3-1-4-8-20)16-24(29)28-11-13-31-14-12-28/h2,5-6,9-10,20,22-23H,1,3-4,7-8,11-16,18-19H2,(H,27,30)/t22-,23-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 4.39n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair