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BDBM50314159 1-(1-(3-(3-(3-(2-(benzyl(methyl)amino)ethylthio)-4-(trifluoromethyl)phenyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)pyrrolidin-2-one::CHEMBL1093948

SMILES: CN(CCSc1cc(ccc1C(F)(F)F)-c1nn(CCCN2CCC(CC2)N2CCCC2=O)c2CCN(Cc12)S(C)(=O)=O)Cc1ccccc1

InChI Key: InChIKey=GNHDIZUBXGETER-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50314159   
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


(Homo sapiens (Human))
BDBM50314159
PNG
(1-(1-(3-(3-(3-(2-(benzyl(methyl)amino)ethylthio)-4...)
Show SMILES CN(CCSc1cc(ccc1C(F)(F)F)-c1nn(CCCN2CCC(CC2)N2CCCC2=O)c2CCN(Cc12)S(C)(=O)=O)Cc1ccccc1
Show InChI InChI=1S/C36H47F3N6O3S2/c1-41(25-27-8-4-3-5-9-27)22-23-49-33-24-28(11-12-31(33)36(37,38)39)35-30-26-43(50(2,47)48)21-15-32(30)45(40-35)18-7-16-42-19-13-29(14-20-42)44-17-6-10-34(44)46/h3-5,8-9,11-12,24,29H,6-7,10,13-23,25-26H2,1-2H3
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MMDB

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Article
PubMed
n/an/a 2.01E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 20: 2370-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.108
BindingDB Entry DOI: 10.7270/Q2G160Z4
More data for this
Ligand-Target Pair