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BDBM50314176 4-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-yl)ethylthio)-4-(trifluoromethyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propyl)piperidin-4-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one::CHEMBL1089274

SMILES: CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F

InChI Key: InChIKey=FZZBBNKOTQZFER-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50314176   
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))
BDBM50314176
PNG
(4-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-y...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C37H47F3N6O4S2/c1-52(48,49)44-21-14-31-29(25-44)36(27-10-11-30(37(38,39)40)34(24-27)51-23-22-42-15-5-2-6-16-42)41-45(31)18-7-17-43-19-12-28(13-20-43)46-32-8-3-4-9-33(32)50-26-35(46)47/h3-4,8-11,24,28H,2,5-7,12-23,25-26H2,1H3
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Article
PubMed
n/an/a 210n/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))
BDBM50314176
PNG
(4-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-y...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1C(=O)COc2ccccc12)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C37H47F3N6O4S2/c1-52(48,49)44-21-14-31-29(25-44)36(27-10-11-30(37(38,39)40)34(24-27)51-23-22-42-15-5-2-6-16-42)41-45(31)18-7-17-43-19-12-28(13-20-43)46-32-8-3-4-9-33(32)50-26-35(46)47/h3-4,8-11,24,28H,2,5-7,12-23,25-26H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 30n/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