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BDBM50030817 CHEMBL3342551

SMILES: CN1CCN(CC1)C(=O)Nc1ccc2CCCC(NC(=O)c3ccccc3)c2c1

InChI Key: InChIKey=QTWWLOSRVGQGNN-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50030817   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin S


(Mus musculus (Mouse))
BDBM50030817
PNG
(CHEMBL3342551)
Show SMILES CN1CCN(CC1)C(=O)Nc1ccc2CCCC(NC(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 2.78E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay


ACS Med Chem Lett 5: 1138-42 (2014)

More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50030817
PNG
(CHEMBL3342551)
Show SMILES CN1CCN(CC1)C(=O)Nc1ccc2CCCC(NC(=O)c3ccccc3)c2c1
Show InChI InChI=1S/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 1.29E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay


ACS Med Chem Lett 5: 1138-42 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)