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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50208844   
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))
BDBM50208844
PNG
((R)-N-((R)-2-(3-chlorobenzyloxy)-1-cyanoethyl)-2-(...)
Show SMILES Clc1ccc(COC[C@H](NC(=O)[C@H](CC2CCCCC2)CC(=O)N2CCOCC2)C#N)cc1
Show InChI InChI=1S/C25H34ClN3O4/c26-22-8-6-20(7-9-22)17-33-18-23(16-27)28-25(31)21(14-19-4-2-1-3-5-19)15-24(30)29-10-12-32-13-11-29/h6-9,19,21,23H,1-5,10-15,17-18H2,(H,28,31)/t21-,23-/m1/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 62n/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))
BDBM50208844
PNG
((R)-N-((R)-2-(3-chlorobenzyloxy)-1-cyanoethyl)-2-(...)
Show SMILES Clc1ccc(COC[C@H](NC(=O)[C@H](CC2CCCCC2)CC(=O)N2CCOCC2)C#N)cc1
Show InChI InChI=1S/C25H34ClN3O4/c26-22-8-6-20(7-9-22)17-33-18-23(16-27)28-25(31)21(14-19-4-2-1-3-5-19)15-24(30)29-10-12-32-13-11-29/h6-9,19,21,23H,1-5,10-15,17-18H2,(H,28,31)/t21-,23-/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 4.86n/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