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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50299203'   
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))
BDBM50299203
PNG
((S)-tert-butyl 1'-(3-(3-(4-chloro-3-((4-chlorophen...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)C1CCN(C[C@H](O)Cn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(Cl)c(c2)C#Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1/C39H49Cl2N5O5S/c1-39(2,3)51-38(48)44-20-15-29(16-21-44)28-13-18-43(19-14-28)24-33(47)25-46-36-17-22-45(52(4,49)50)26-34(36)37(42-46)31-9-12-35(41)30(23-31)8-5-27-6-10-32(40)11-7-27/h6-7,9-12,23,28-29,33,47H,13-22,24-26H2,1-4H3/t33-/s2
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PC cid
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Article
PubMed
n/an/a 10n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay


Bioorg Med Chem Lett 19: 6135-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.013
BindingDB Entry DOI: 10.7270/Q2R49QTP
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50299203
PNG
((S)-tert-butyl 1'-(3-(3-(4-chloro-3-((4-chlorophen...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)C1CCN(C[C@H](O)Cn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(Cl)c(c2)C#Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1/C39H49Cl2N5O5S/c1-39(2,3)51-38(48)44-20-15-29(16-21-44)28-13-18-43(19-14-28)24-33(47)25-46-36-17-22-45(52(4,49)50)26-34(36)37(42-46)31-9-12-35(41)30(23-31)8-5-27-6-10-32(40)11-7-27/h6-7,9-12,23,28-29,33,47H,13-22,24-26H2,1-4H3/t33-/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by western blotting


Bioorg Med Chem Lett 19: 6135-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.013
BindingDB Entry DOI: 10.7270/Q2R49QTP
More data for this
Ligand-Target Pair