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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50208858   
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))
BDBM50208858
PNG
((R)-N-((R)-3-cyano-1-cycloheptylpyrrolidin-3-yl)-2...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCN(C1)C1CCCCCC1)C#N)N1CCOCC1
Show InChI InChI=1S/C27H44N4O3/c28-20-27(12-13-31(21-27)24-10-6-1-2-7-11-24)29-26(33)23(18-22-8-4-3-5-9-22)19-25(32)30-14-16-34-17-15-30/h22-24H,1-19,21H2,(H,29,33)/t23-,27+/m1/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 23n/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))
BDBM50208858
PNG
((R)-N-((R)-3-cyano-1-cycloheptylpyrrolidin-3-yl)-2...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCN(C1)C1CCCCCC1)C#N)N1CCOCC1
Show InChI InChI=1S/C27H44N4O3/c28-20-27(12-13-31(21-27)24-10-6-1-2-7-11-24)29-26(33)23(18-22-8-4-3-5-9-22)19-25(32)30-14-16-34-17-15-30/h22-24H,1-19,21H2,(H,29,33)/t23-,27+/m1/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 11n/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