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BDBM50314185 (+/-)-1-(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)-3-morpholinopropan-2-ol::CHEMBL1089283

SMILES: CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCOCC1)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F

InChI Key: InChIKey=FFJJVTRBWFBRSG-UHFFFAOYSA-N

Data: 2 IC50

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 = 50314185   
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))
BDBM50314185
PNG
((+/-)-1-(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-y...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCOCC1)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C28H40F3N5O4S2/c1-42(38,39)35-10-7-25-23(20-35)27(32-36(25)19-22(37)18-34-11-14-40-15-12-34)21-5-6-24(28(29,30)31)26(17-21)41-16-13-33-8-3-2-4-9-33/h5-6,17,22,37H,2-4,7-16,18-20H2,1H3
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PC sid
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Article
PubMed
n/an/a 889n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as accumulation of invariant chain p10 fragment after 24 hrs by western blot analysis


Bioorg Med Chem Lett 20: 2375-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.104
BindingDB Entry DOI: 10.7270/Q2B85888
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50314185
PNG
((+/-)-1-(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-y...)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCOCC1)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F
Show InChI InChI=1S/C28H40F3N5O4S2/c1-42(38,39)35-10-7-25-23(20-35)27(32-36(25)19-22(37)18-34-11-14-40-15-12-34)21-5-6-24(28(29,30)31)26(17-21)41-16-13-33-8-3-2-4-9-33/h5-6,17,22,37H,2-4,7-16,18-20H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 325n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by ADAM-28 substrate-based fluorescence assay


Bioorg Med Chem Lett 20: 2375-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.104
BindingDB Entry DOI: 10.7270/Q2B85888
More data for this
Ligand-Target Pair