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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50208850   
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))
BDBM50208850
PNG
((R)-N-((R)-3-cyano-1-methylpyrrolidin-3-yl)-2-(cyc...)
Show SMILES CN1CC[C@](C1)(NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C21H34N4O3/c1-24-8-7-21(15-22,16-24)23-20(27)18(13-17-5-3-2-4-6-17)14-19(26)25-9-11-28-12-10-25/h17-18H,2-14,16H2,1H3,(H,23,27)/t18-,21+/m1/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 155n/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))
BDBM50208850
PNG
((R)-N-((R)-3-cyano-1-methylpyrrolidin-3-yl)-2-(cyc...)
Show SMILES CN1CC[C@](C1)(NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C21H34N4O3/c1-24-8-7-21(15-22,16-24)23-20(27)18(13-17-5-3-2-4-6-17)14-19(26)25-9-11-28-12-10-25/h17-18H,2-14,16H2,1H3,(H,23,27)/t18-,21+/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 161n/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