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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50221221'   
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))
BDBM50221221
PNG
(CHEMBL397622 | ethyl 3-(1-(2-hydroxy-3-(5-(methyls...)
Show SMILES CCOC(=O)c1ccc2[nH]cc(C3CCN(CC(O)Cn4nc(c5CN(CCc45)S(C)(=O)=O)-c4ccc(cc4)C(F)(F)F)CC3)c2c1
Show InChI InChI=1/C33H38F3N5O5S/c1-3-46-32(43)23-6-9-29-26(16-23)27(17-37-29)21-10-13-39(14-11-21)18-25(42)19-41-30-12-15-40(47(2,44)45)20-28(30)31(38-41)22-4-7-24(8-5-22)33(34,35)36/h4-9,16-17,21,25,37,42H,3,10-15,18-20H2,1-2H3
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Article
PubMed
n/an/a 27n/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))
BDBM50221221
PNG
(CHEMBL397622 | ethyl 3-(1-(2-hydroxy-3-(5-(methyls...)
Show SMILES CCOC(=O)c1ccc2[nH]cc(C3CCN(CC(O)Cn4nc(c5CN(CCc45)S(C)(=O)=O)-c4ccc(cc4)C(F)(F)F)CC3)c2c1
Show InChI InChI=1/C33H38F3N5O5S/c1-3-46-32(43)23-6-9-29-26(16-23)27(17-37-29)21-10-13-39(14-11-21)18-25(42)19-41-30-12-15-40(47(2,44)45)20-28(30)31(38-41)22-4-7-24(8-5-22)33(34,35)36/h4-9,16-17,21,25,37,42H,3,10-15,18-20H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 410n/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