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BDBM50152985 1-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-2-hydroxy-propyl}-3-(4-iodo-phenyl)-1,4,6,7-tetrahydro-pyrazolo[4,3-c]pyridine-5-carboxylic acid amide::CHEMBL361779

SMILES: NC(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCN(CC1)c1ccccc1C#N)-c1ccc(I)cc1

InChI Key: InChIKey=JZPAUGWNUBMJNM-UHFFFAOYSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50152985   
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))
BDBM50152985
PNG
(1-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-2-hydroxy...)
Show SMILES NC(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCN(CC1)c1ccccc1C#N)-c1ccc(I)cc1
Show InChI InChI=1S/C27H30IN7O2/c28-21-7-5-19(6-8-21)26-23-18-34(27(30)37)10-9-25(23)35(31-26)17-22(36)16-32-11-13-33(14-12-32)24-4-2-1-3-20(24)15-29/h1-8,22,36H,9-14,16-18H2,(H2,30,37)
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Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration against cathepsin S


Bioorg Med Chem Lett 15: 1687-91 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.045
BindingDB Entry DOI: 10.7270/Q2HM57ZT
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50152985
PNG
(1-{3-[4-(2-Cyano-phenyl)-piperazin-1-yl]-2-hydroxy...)
Show SMILES NC(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCN(CC1)c1ccccc1C#N)-c1ccc(I)cc1
Show InChI InChI=1S/C27H30IN7O2/c28-21-7-5-19(6-8-21)26-23-18-34(27(30)37)10-9-25(23)35(31-26)17-22(36)16-32-11-13-33(14-12-32)24-4-2-1-3-20(24)15-29/h1-8,22,36H,9-14,16-18H2,(H2,30,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cysteine protease cathepsin S


J Med Chem 47: 4799-801 (2004)


Article DOI: 10.1021/jm0496133
BindingDB Entry DOI: 10.7270/Q28P6008
More data for this
Ligand-Target Pair