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BDBM50314250 CHEMBL1091335::rac-2-(5-(5-acetyl-1-(2-hydroxy-3-(4-methylpiperidin-1-yl)propyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(trifluoromethyl)phenylthio)-1-(pyrrolidin-1-yl)ethanone

SMILES: CC1CCN(CC(O)Cn2nc(c3CN(CCc23)C(C)=O)-c2ccc(c(SCC(=O)N3CCCC3)c2)C(F)(F)F)CC1

InChI Key: InChIKey=JZYAJDNHXDGGCE-UHFFFAOYNA-N

Data: 2 IC50

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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 = 50314250   
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))
BDBM50314250
PNG
(CHEMBL1091335 | rac-2-(5-(5-acetyl-1-(2-hydroxy-3-...)
Show SMILES CC1CCN(CC(O)Cn2nc(c3CN(CCc23)C(C)=O)-c2ccc(c(SCC(=O)N3CCCC3)c2)C(F)(F)F)CC1
Show InChI InChI=1/C30H40F3N5O3S/c1-20-7-12-35(13-8-20)16-23(40)17-38-26-9-14-37(21(2)39)18-24(26)29(34-38)22-5-6-25(30(31,32)33)27(15-22)42-19-28(41)36-10-3-4-11-36/h5-6,15,20,23,40H,3-4,7-14,16-19H2,1-2H3
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PC sid
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Article
PubMed
n/an/a 80n/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 accumulation of invariant chain p10li after 24 hrs by Western blot analysis


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
Cathepsin S


(Homo sapiens (Human))
BDBM50314250
PNG
(CHEMBL1091335 | rac-2-(5-(5-acetyl-1-(2-hydroxy-3-...)
Show SMILES CC1CCN(CC(O)Cn2nc(c3CN(CCc23)C(C)=O)-c2ccc(c(SCC(=O)N3CCCC3)c2)C(F)(F)F)CC1
Show InChI InChI=1/C30H40F3N5O3S/c1-20-7-12-35(13-8-20)16-23(40)17-38-26-9-14-37(21(2)39)18-24(26)29(34-38)22-5-6-25(30(31,32)33)27(15-22)42-19-28(41)36-10-3-4-11-36/h5-6,15,20,23,40H,3-4,7-14,16-19H2,1-2H3
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 180n/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