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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314218   
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))
BDBM50314218
PNG
((S)-2-(3-(3-(2-(4-fluoropiperidin-1-yl)ethylthio)-...)
Show SMILES NC(=O)C(=O)N1CCc2c(C1)c(nn2C[C@@H](O)CN1CCCCC1)-c1ccc(c(SCCN2CCC(F)CC2)c1)C(F)(F)F
Show InChI InChI=1S/C30H40F4N6O3S/c31-21-6-11-37(12-7-21)14-15-44-26-16-20(4-5-24(26)30(32,33)34)27-23-19-39(29(43)28(35)42)13-8-25(23)40(36-27)18-22(41)17-38-9-2-1-3-10-38/h4-5,16,21-22,41H,1-3,6-15,17-19H2,(H2,35,42)/t22-/m0/s1
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PubMed
n/an/a 70n/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))
BDBM50314218
PNG
((S)-2-(3-(3-(2-(4-fluoropiperidin-1-yl)ethylthio)-...)
Show SMILES NC(=O)C(=O)N1CCc2c(C1)c(nn2C[C@@H](O)CN1CCCCC1)-c1ccc(c(SCCN2CCC(F)CC2)c1)C(F)(F)F
Show InChI InChI=1S/C30H40F4N6O3S/c31-21-6-11-37(12-7-21)14-15-44-26-16-20(4-5-24(26)30(32,33)34)27-23-19-39(29(43)28(35)42)13-8-25(23)40(36-27)18-22(41)17-38-9-2-1-3-10-38/h4-5,16,21-22,41H,1-3,6-15,17-19H2,(H2,35,42)/t22-/m0/s1
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Article
PubMed
n/an/a 70n/an/an/an/an/an/a



Janssen Research& Development, L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 23: 1070-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.014
BindingDB Entry DOI: 10.7270/Q2T43VD9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314218
PNG
((S)-2-(3-(3-(2-(4-fluoropiperidin-1-yl)ethylthio)-...)
Show SMILES NC(=O)C(=O)N1CCc2c(C1)c(nn2C[C@@H](O)CN1CCCCC1)-c1ccc(c(SCCN2CCC(F)CC2)c1)C(F)(F)F
Show InChI InChI=1S/C30H40F4N6O3S/c31-21-6-11-37(12-7-21)14-15-44-26-16-20(4-5-24(26)30(32,33)34)27-23-19-39(29(43)28(35)42)13-8-25(23)40(36-27)18-22(41)17-38-9-2-1-3-10-38/h4-5,16,21-22,41H,1-3,6-15,17-19H2,(H2,35,42)/t22-/m0/s1
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Article
PubMed
n/an/a 190n/an/an/an/an/an/a



Janssen Research& Development, L.L.C.

Curated by ChEMBL


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


Bioorg Med Chem Lett 23: 1070-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.014
BindingDB Entry DOI: 10.7270/Q2T43VD9
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314218
PNG
((S)-2-(3-(3-(2-(4-fluoropiperidin-1-yl)ethylthio)-...)
Show SMILES NC(=O)C(=O)N1CCc2c(C1)c(nn2C[C@@H](O)CN1CCCCC1)-c1ccc(c(SCCN2CCC(F)CC2)c1)C(F)(F)F
Show InChI InChI=1S/C30H40F4N6O3S/c31-21-6-11-37(12-7-21)14-15-44-26-16-20(4-5-24(26)30(32,33)34)27-23-19-39(29(43)28(35)42)13-8-25(23)40(36-27)18-22(41)17-38-9-2-1-3-10-38/h4-5,16,21-22,41H,1-3,6-15,17-19H2,(H2,35,42)/t22-/m0/s1
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PC sid
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Patents


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Article
PubMed
n/an/a 190n/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