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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314255   
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))
BDBM50314255
PNG
(1-(1-(3-(3-(3-(2-(2-methylpyrrolidin-1-yl)-2-oxoet...)
Show SMILES CC1CCCN1C(=O)CSc1cc(ccc1C(F)(F)F)-c1nn(CCCN2CCC(CC2)N2CCCC2=O)c2CCN(Cc12)S(C)(=O)=O
Show InChI InChI=1S/C33H45F3N6O4S2/c1-23-6-3-14-40(23)31(44)22-47-29-20-24(8-9-27(29)33(34,35)36)32-26-21-39(48(2,45)46)19-12-28(26)42(37-32)16-5-13-38-17-10-25(11-18-38)41-15-4-7-30(41)43/h8-9,20,23,25H,3-7,10-19,21-22H2,1-2H3
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Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in baculovirus expression sytem after 15 mins by FRET assay


Bioorg Med Chem Lett 20: 2379-82 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.103
BindingDB Entry DOI: 10.7270/Q22V2G7J
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314255
PNG
(1-(1-(3-(3-(3-(2-(2-methylpyrrolidin-1-yl)-2-oxoet...)
Show SMILES CC1CCCN1C(=O)CSc1cc(ccc1C(F)(F)F)-c1nn(CCCN2CCC(CC2)N2CCCC2=O)c2CCN(Cc12)S(C)(=O)=O
Show InChI InChI=1S/C33H45F3N6O4S2/c1-23-6-3-14-40(23)31(44)22-47-29-20-24(8-9-27(29)33(34,35)36)32-26-21-39(48(2,45)46)19-12-28(26)42(37-32)16-5-13-38-17-10-25(11-18-38)41-15-4-7-30(41)43/h8-9,20,23,25H,3-7,10-19,21-22H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 6.00E+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 assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis


Bioorg Med Chem Lett 20: 2379-82 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.103
BindingDB Entry DOI: 10.7270/Q22V2G7J
More data for this
Ligand-Target Pair