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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM25134'   
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))
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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PC cid
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Article
PubMed
n/an/a 9n/an/an/an/a7.022



Novartis



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


J Med Chem 51: 5502-5 (2008)


Article DOI: 10.1021/jm800839j
BindingDB Entry DOI: 10.7270/Q2125QZR
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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PC sid
UniChem

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Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S by fluorescence assay


Bioorg Med Chem Lett 18: 3959-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.009
BindingDB Entry DOI: 10.7270/Q23N235B
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 10n/an/an/an/a7.022



Novartis



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


J Med Chem 51: 5502-5 (2008)


Article DOI: 10.1021/jm800839j
BindingDB Entry DOI: 10.7270/Q2125QZR
More data for this
Ligand-Target Pair