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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50152992   
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))
BDBM50152992
PNG
(1-[1-(3-{4-[Bis-(4-fluoro-phenyl)-methyl]-piperazi...)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCN(CC1)C(c1ccc(F)cc1)c1ccc(F)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1/C34H36ClF2N5O2/c1-23(43)41-15-14-32-31(22-41)33(24-2-8-27(35)9-3-24)38-42(32)21-30(44)20-39-16-18-40(19-17-39)34(25-4-10-28(36)11-5-25)26-6-12-29(37)13-7-26/h2-13,30,34,44H,14-22H2,1H3
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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin S


Bioorg Med Chem Lett 15: 1687-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.045
BindingDB Entry DOI: 10.7270/Q2HM57ZT
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50152992
PNG
(1-[1-(3-{4-[Bis-(4-fluoro-phenyl)-methyl]-piperazi...)
Show SMILES CC(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCN(CC1)C(c1ccc(F)cc1)c1ccc(F)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1/C34H36ClF2N5O2/c1-23(43)41-15-14-32-31(22-41)33(24-2-8-27(35)9-3-24)38-42(32)21-30(44)20-39-16-18-40(19-17-39)34(25-4-10-28(36)11-5-25)26-6-12-29(37)13-7-26/h2-13,30,34,44H,14-22H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cysteine protease cathepsin S


J Med Chem 47: 4799-801 (2004)


Article DOI: 10.1021/jm0496133
BindingDB Entry DOI: 10.7270/Q28P6008
More data for this
Ligand-Target Pair