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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50314239   
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))
BDBM50314239
PNG
(CHEMBL1090994 | rac-2-(5-(1-(2-hydroxy-3-(4-(pyrid...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1ccccn1)-c1ccc(c(SCC(=O)N2CC[C@@H](O)C2)c1)C(F)(F)F
Show InChI InChI=1S/C33H41F3N6O5S2/c1-49(46,47)41-15-10-29-26(20-41)32(38-42(29)19-25(44)17-39-12-7-22(8-13-39)28-4-2-3-11-37-28)23-5-6-27(33(34,35)36)30(16-23)48-21-31(45)40-14-9-24(43)18-40/h2-6,11,16,22,24-25,43-44H,7-10,12-15,17-21H2,1H3/t24-,25?/m1/s1
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PC cid
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Similars

Article
PubMed
n/an/a 7n/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))
BDBM50314239
PNG
(CHEMBL1090994 | rac-2-(5-(1-(2-hydroxy-3-(4-(pyrid...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCC(CC1)c1ccccn1)-c1ccc(c(SCC(=O)N2CC[C@@H](O)C2)c1)C(F)(F)F
Show InChI InChI=1S/C33H41F3N6O5S2/c1-49(46,47)41-15-10-29-26(20-41)32(38-42(29)19-25(44)17-39-12-7-22(8-13-39)28-4-2-3-11-37-28)23-5-6-27(33(34,35)36)30(16-23)48-21-31(45)40-14-9-24(43)18-40/h2-6,11,16,22,24-25,43-44H,7-10,12-15,17-21H2,1H3/t24-,25?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 30n/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