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BDBM50314161 1-(1-(3-(3-(3-(2-(4-methylpiperazin-1-yl)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::CHEMBL1093949

SMILES: CN1CCN(CCSc2cc(ccc2C(F)(F)F)-c2nn(CCCN3CCC(CC3)N3CCCC3=O)c3CCN(Cc23)S(C)(=O)=O)CC1

InChI Key: InChIKey=HXLZKNXUQROSDU-UHFFFAOYSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50314161   
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))
BDBM50314161
PNG
(1-(1-(3-(3-(3-(2-(4-methylpiperazin-1-yl)ethylthio...)
Show SMILES CN1CCN(CCSc2cc(ccc2C(F)(F)F)-c2nn(CCCN3CCC(CC3)N3CCCC3=O)c3CCN(Cc23)S(C)(=O)=O)CC1
Show InChI InChI=1S/C33H48F3N7O3S2/c1-38-17-19-40(20-18-38)21-22-47-30-23-25(6-7-28(30)33(34,35)36)32-27-24-41(48(2,45)46)16-10-29(27)43(37-32)13-4-11-39-14-8-26(9-15-39)42-12-3-5-31(42)44/h6-7,23,26H,3-5,8-22,24H2,1-2H3
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PC cid
PC sid
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Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as inhibition of invariant chain degradation


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
Cathepsin S


(Homo sapiens (Human))
BDBM50314161
PNG
(1-(1-(3-(3-(3-(2-(4-methylpiperazin-1-yl)ethylthio...)
Show SMILES CN1CCN(CCSc2cc(ccc2C(F)(F)F)-c2nn(CCCN3CCC(CC3)N3CCCC3=O)c3CCN(Cc23)S(C)(=O)=O)CC1
Show InChI InChI=1S/C33H48F3N7O3S2/c1-38-17-19-40(20-18-38)21-22-47-30-23-25(6-7-28(30)33(34,35)36)32-27-24-41(48(2,45)46)16-10-29(27)43(37-32)13-4-11-39-14-8-26(9-15-39)42-12-3-5-31(42)44/h6-7,23,26H,3-5,8-22,24H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.06E+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