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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50150528   
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))
BDBM50150528
PNG
((S)-4-Methyl-2-[4-(4-piperazin-1-yl-phenyl)-thioph...)
Show SMILES CC(C)C[C@H](Nc1cscc1-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C22H29N5OS/c1-16(2)13-20(22(28)25-8-7-23)26-21-15-29-14-19(21)17-3-5-18(6-4-17)27-11-9-24-10-12-27/h3-6,14-16,20,24,26H,8-13H2,1-2H3,(H,25,28)/t20-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 102n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin S from human


Bioorg Med Chem Lett 15: 4741-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.071
BindingDB Entry DOI: 10.7270/Q20001NJ
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50150528
PNG
((S)-4-Methyl-2-[4-(4-piperazin-1-yl-phenyl)-thioph...)
Show SMILES CC(C)C[C@H](Nc1cscc1-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C22H29N5OS/c1-16(2)13-20(22(28)25-8-7-23)26-21-15-29-14-19(21)17-3-5-18(6-4-17)27-11-9-24-10-12-27/h3-6,14-16,20,24,26H,8-13H2,1-2H3,(H,25,28)/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 102n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin S


Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair