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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314175   
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))
BDBM50314175
PNG
(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylth...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCCCC1)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C29H42F3N5O2S2/c1-41(38,39)36-18-11-26-24(22-36)28(33-37(26)17-8-16-34-12-4-2-5-13-34)23-9-10-25(29(30,31)32)27(21-23)40-20-19-35-14-6-3-7-15-35/h9-10,21H,2-8,11-20,22H2,1H3
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PubMed
n/an/a 380n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314175
PNG
(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylth...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCCCC1)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C29H42F3N5O2S2/c1-41(38,39)36-18-11-26-24(22-36)28(33-37(26)17-8-16-34-12-4-2-5-13-34)23-9-10-25(29(30,31)32)27(21-23)40-20-19-35-14-6-3-7-15-35/h9-10,21H,2-8,11-20,22H2,1H3
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Article
PubMed
n/an/a 380n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by western blot analysis


Bioorg Med Chem Lett 20: 2375-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.104
BindingDB Entry DOI: 10.7270/Q2B85888
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314175
PNG
(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylth...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCCCC1)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C29H42F3N5O2S2/c1-41(38,39)36-18-11-26-24(22-36)28(33-37(26)17-8-16-34-12-4-2-5-13-34)23-9-10-25(29(30,31)32)27(21-23)40-20-19-35-14-6-3-7-15-35/h9-10,21H,2-8,11-20,22H2,1H3
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Article
PubMed
n/an/a 380n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay


Bioorg Med Chem Lett 20: 2375-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.104
BindingDB Entry DOI: 10.7270/Q2B85888
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314175
PNG
(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylth...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCCCC1)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C29H42F3N5O2S2/c1-41(38,39)36-18-11-26-24(22-36)28(33-37(26)17-8-16-34-12-4-2-5-13-34)23-9-10-25(29(30,31)32)27(21-23)40-20-19-35-14-6-3-7-15-35/h9-10,21H,2-8,11-20,22H2,1H3
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Article
PubMed
n/an/a 380n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation


Bioorg Med Chem Lett 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair