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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50121558   
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))
BDBM50121558
PNG
(CHEMBL152940 | Morpholine-4-carboxylic acid (1-{[c...)
Show SMILES Cc1ccccc1COC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C23H34N4O4/c1-17-7-5-6-8-18(17)15-31-16-19(14-24)25-21(28)20(13-23(2,3)4)26-22(29)27-9-11-30-12-10-27/h5-8,19-20H,9-13,15-16H2,1-4H3,(H,25,28)(H,26,29)/t19-,20+/m1/s1
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PC cid
PC sid
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Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121558
PNG
(CHEMBL152940 | Morpholine-4-carboxylic acid (1-{[c...)
Show SMILES Cc1ccccc1COC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C23H34N4O4/c1-17-7-5-6-8-18(17)15-31-16-19(14-24)25-21(28)20(13-23(2,3)4)26-22(29)27-9-11-30-12-10-27/h5-8,19-20H,9-13,15-16H2,1-4H3,(H,25,28)(H,26,29)/t19-,20+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 0.300n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair