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BDBM50314259 CHEMBL1091326::N-methyl-2-(5-(5-(methylsulfonyl)-1-(3-(4-(2-oxopyrrolidin-1-yl)piperidin-1-yl)propyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenylthio)acetamide

SMILES: CNC(=O)CSc1cc(ccc1C(F)(F)F)-c1nn(CCCN2CCC(CC2)N2CCCC2=O)c2CCN(Cc12)S(C)(=O)=O

InChI Key: InChIKey=MRRQVMXIWWPECM-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50314259   
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))
BDBM50314259
PNG
(CHEMBL1091326 | N-methyl-2-(5-(5-(methylsulfonyl)-...)
Show SMILES CNC(=O)CSc1cc(ccc1C(F)(F)F)-c1nn(CCCN2CCC(CC2)N2CCCC2=O)c2CCN(Cc12)S(C)(=O)=O
Show InChI InChI=1S/C29H39F3N6O4S2/c1-33-26(39)19-43-25-17-20(6-7-23(25)29(30,31)32)28-22-18-36(44(2,41)42)16-10-24(22)38(34-28)13-4-11-35-14-8-21(9-15-35)37-12-3-5-27(37)40/h6-7,17,21H,3-5,8-16,18-19H2,1-2H3,(H,33,39)
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Article
PubMed
n/an/a 1.15E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in baculovirus expression sytem after 15 mins by FRET assay


Bioorg Med Chem Lett 20: 2379-82 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.103
BindingDB Entry DOI: 10.7270/Q22V2G7J
More data for this
Ligand-Target Pair