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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50323244   
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


(Mus musculus (Mouse))
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
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GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in mouse splenocytes assessed as accumulation of lip10 by ...


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 7.20n/an/an/an/an/an/a



Merck Research laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 21: 932-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.065
BindingDB Entry DOI: 10.7270/Q2BG2P85
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
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PC sid
UniChem

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Article
PubMed
n/an/a 7.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
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UniChem

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Article
PubMed
n/an/a 63n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
PDB
MMDB

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UniProtKB/SwissProt

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GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 63n/an/an/an/an/an/a



Merck Research laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as accumulation of lip10 by Western blot analysis


Bioorg Med Chem Lett 21: 932-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.065
BindingDB Entry DOI: 10.7270/Q2BG2P85
More data for this
Ligand-Target Pair