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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50221227   
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))
BDBM50221227
PNG
(CHEMBL396600 | N-ethyl-6-fluoro-3-(1-(3-(5-(methyl...)
Show SMILES CCNC(=O)c1sc2cc(F)ccc2c1C1CCN(CCCn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C33H37F4N5O3S2/c1-3-38-32(43)31-29(25-10-9-24(34)19-28(25)46-31)21-11-16-40(17-12-21)14-4-15-42-27-13-18-41(47(2,44)45)20-26(27)30(39-42)22-5-7-23(8-6-22)33(35,36)37/h5-10,19,21H,3-4,11-18,20H2,1-2H3,(H,38,43)
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PC cid
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Article
PubMed
n/an/a 37n/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 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50221227
PNG
(CHEMBL396600 | N-ethyl-6-fluoro-3-(1-(3-(5-(methyl...)
Show SMILES CCNC(=O)c1sc2cc(F)ccc2c1C1CCN(CCCn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C33H37F4N5O3S2/c1-3-38-32(43)31-29(25-10-9-24(34)19-28(25)46-31)21-11-16-40(17-12-21)14-4-15-42-27-13-18-41(47(2,44)45)20-26(27)30(39-42)22-5-7-23(8-6-22)33(35,36)37/h5-10,19,21H,3-4,11-18,20H2,1-2H3,(H,38,43)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells by invariant chain degradation assay


Bioorg Med Chem Lett 17: 5525-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.038
BindingDB Entry DOI: 10.7270/Q2ST7PKK
More data for this
Ligand-Target Pair