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PDB code 3N3G

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin S

  (217/217 = 100%)
(Homo sapiens (Human))
BDBM50322923
PNG
(6-(4-(3-(4-methylpiperazin-1-yl)propoxy)-3-(triflu...)
Show SMILES CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cccc(n2)C#N)CC1
Show InChI InChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3
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PC cid
PC sid
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Similars

MMDB
PDB
Article
PubMed
n/an/a 58n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4507-10 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin S

  (217/217 = 100%)
(Homo sapiens (Human))
BDBM50322923
PNG
(6-(4-(3-(4-methylpiperazin-1-yl)propoxy)-3-(triflu...)
Show SMILES CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cccc(n2)C#N)CC1
Show InChI InChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/an/an/a 138n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human JY cells assessed as induction of accumulation of lip10


Bioorg Med Chem Lett 20: 4507-10 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output