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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50208852   
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))
BDBM50208852
PNG
((R)-N-((S)-1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyc...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@]1(CCN(Cc2ccccc2)C1)C#N)N1CCOCC1
Show InChI InChI=1S/C27H38N4O3/c28-20-27(11-12-30(21-27)19-23-9-5-2-6-10-23)29-26(33)24(17-22-7-3-1-4-8-22)18-25(32)31-13-15-34-16-14-31/h2,5-6,9-10,22,24H,1,3-4,7-8,11-19,21H2,(H,29,33)/t24-,27-/m1/s1
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 29n/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))
BDBM50208852
PNG
((R)-N-((S)-1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyc...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@]1(CCN(Cc2ccccc2)C1)C#N)N1CCOCC1
Show InChI InChI=1S/C27H38N4O3/c28-20-27(11-12-30(21-27)19-23-9-5-2-6-10-23)29-26(33)24(17-22-7-3-1-4-8-22)18-25(32)31-13-15-34-16-14-31/h2,5-6,9-10,22,24H,1,3-4,7-8,11-19,21H2,(H,29,33)/t24-,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 3.64n/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