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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Monomerid = 50121554   
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))
BDBM50121554
PNG
(CHEMBL356155 | N-{1-[(Benzyloxymethyl-cyano-methyl...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
Show InChI InChI=1S/C25H30N4O3/c26-16-22(18-32-17-20-9-5-2-6-10-20)28-25(31)23(15-19-7-3-1-4-8-19)29-24(30)21-11-13-27-14-12-21/h2,5-6,9-14,19,22-23H,1,3-4,7-8,15,17-18H2,(H,28,31)(H,29,30)/t22-,23+/m1/s1
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B.MOAD
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/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))
BDBM50121554
PNG
(CHEMBL356155 | N-{1-[(Benzyloxymethyl-cyano-methyl...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
Show InChI InChI=1S/C25H30N4O3/c26-16-22(18-32-17-20-9-5-2-6-10-20)28-25(31)23(15-19-7-3-1-4-8-19)29-24(30)21-11-13-27-14-12-21/h2,5-6,9-14,19,22-23H,1,3-4,7-8,15,17-18H2,(H,28,31)(H,29,30)/t22-,23+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.700n/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