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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50208848   
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))
BDBM50208848
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)
Show SMILES CC1(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@]2(CCN(C2)C2CCCCC2)C#N)CCCCC1
Show InChI InChI=1S/C27H44N4O3/c1-26(10-6-3-7-11-26)19-22(18-24(32)30-14-16-34-17-15-30)25(33)29-27(20-28)12-13-31(21-27)23-8-4-2-5-9-23/h22-23H,2-19,21H2,1H3,(H,29,33)/t22-,27-/m0/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 47n/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))
BDBM50208848
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)
Show SMILES CC1(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@]2(CCN(C2)C2CCCCC2)C#N)CCCCC1
Show InChI InChI=1S/C27H44N4O3/c1-26(10-6-3-7-11-26)19-22(18-24(32)30-14-16-34-17-15-30)25(33)29-27(20-28)12-13-31(21-27)23-8-4-2-5-9-23/h22-23H,2-19,21H2,1H3,(H,29,33)/t22-,27-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 77.3n/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