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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50321627   
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))
BDBM50321627
PNG
(CHEMBL1171505 | N-(2-chloro-5-(4-(3-(4-(6-chloro-3...)
Show SMILES Cn1c2ccc(Cl)cc2n(C2CCN(CCCn3ccnc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c1=O
Show InChI InChI=1S/C34H33Cl2FN6O3/c1-40-29-10-6-25(35)20-30(29)43(34(40)46)27-11-16-41(17-12-27)14-2-15-42-18-13-38-31(33(42)45)23-5-9-28(36)24(19-23)21-39-32(44)22-3-7-26(37)8-4-22/h3-10,13,18-20,27H,2,11-12,14-17,21H2,1H3,(H,39,44)
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PC cid
PC sid
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Article
PubMed
n/an/a 110n/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: 4060-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.086
BindingDB Entry DOI: 10.7270/Q20Z747Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))
BDBM50321627
PNG
(CHEMBL1171505 | N-(2-chloro-5-(4-(3-(4-(6-chloro-3...)
Show SMILES Cn1c2ccc(Cl)cc2n(C2CCN(CCCn3ccnc(-c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)c3=O)CC2)c1=O
Show InChI InChI=1S/C34H33Cl2FN6O3/c1-40-29-10-6-25(35)20-30(29)43(34(40)46)27-11-16-41(17-12-27)14-2-15-42-18-13-38-31(33(42)45)23-5-9-28(36)24(19-23)21-39-32(44)22-3-7-26(37)8-4-22/h3-10,13,18-20,27H,2,11-12,14-17,21H2,1H3,(H,39,44)
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MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
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Similars

PDB
Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated invariant chain degradation in human JY B-cells assessed as accumulation of p10 fragment by Western blot analysis


Bioorg Med Chem Lett 20: 4060-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.086
BindingDB Entry DOI: 10.7270/Q20Z747Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)