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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50121573   
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))
BDBM50121573
PNG
(CHEMBL358829 | Morpholine-4-carboxylic acid [1-(1-...)
Show SMILES CC(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)C#N
Show InChI InChI=1S/C22H32N4O3/c1-17(2)8-11-20(25-22(28)26-12-14-29-15-13-26)21(27)24-19(16-23)10-9-18-6-4-3-5-7-18/h3-7,17,19-20H,8-15H2,1-2H3,(H,24,27)(H,25,28)/t19-,20+/m1/s1
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PC cid
PC sid
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Article
PubMed
n/an/a 387n/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))
BDBM50121573
PNG
(CHEMBL358829 | Morpholine-4-carboxylic acid [1-(1-...)
Show SMILES CC(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)C#N
Show InChI InChI=1S/C22H32N4O3/c1-17(2)8-11-20(25-22(28)26-12-14-29-15-13-26)21(27)24-19(16-23)10-9-18-6-4-3-5-7-18/h3-7,17,19-20H,8-15H2,1-2H3,(H,24,27)(H,25,28)/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 28n/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