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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50121545   
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))
BDBM50121545
PNG
(CHEMBL149523 | Morpholine-4-carboxylic acid (1-{[(...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1Cl)C#N
Show InChI InChI=1S/C21H29ClN4O4/c1-15(2)11-19(25-21(28)26-7-9-29-10-8-26)20(27)24-17(12-23)14-30-13-16-5-3-4-6-18(16)22/h3-6,15,17,19H,7-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,19+/m1/s1
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PC cid
PC sid
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Article
PubMed
n/an/a 9n/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))
BDBM50121545
PNG
(CHEMBL149523 | Morpholine-4-carboxylic acid (1-{[(...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1Cl)C#N
Show InChI InChI=1S/C21H29ClN4O4/c1-15(2)11-19(25-21(28)26-7-9-29-10-8-26)20(27)24-17(12-23)14-30-13-16-5-3-4-6-18(16)22/h3-6,15,17,19H,7-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,19+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


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