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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50314165'   
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))
BDBM50314165
PNG
(1-(1-(3-(3-(3-(2-(4-hydroxypiperidin-1-yl)ethylthi...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCC(O)CC2)c1)C(F)(F)F
Show InChI InChI=1S/C33H47F3N6O4S2/c1-48(45,46)40-19-11-29-27(23-40)32(37-42(29)14-3-12-38-15-7-25(8-16-38)41-13-2-4-31(41)44)24-5-6-28(33(34,35)36)30(22-24)47-21-20-39-17-9-26(43)10-18-39/h5-6,22,25-26,43H,2-4,7-21,23H2,1H3
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PC cid
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Article
PubMed
n/an/a 340n/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 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314165
PNG
(1-(1-(3-(3-(3-(2-(4-hydroxypiperidin-1-yl)ethylthi...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCC(O)CC2)c1)C(F)(F)F
Show InChI InChI=1S/C33H47F3N6O4S2/c1-48(45,46)40-19-11-29-27(23-40)32(37-42(29)14-3-12-38-15-7-25(8-16-38)41-13-2-4-31(41)44)24-5-6-28(33(34,35)36)30(22-24)47-21-20-39-17-9-26(43)10-18-39/h5-6,22,25-26,43H,2-4,7-21,23H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 350n/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 inhibition of invariant chain degradation


Bioorg Med Chem Lett 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair