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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholinesterases' and Ligand = 'BDBM10826'   
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
Cholinesterases


(Homo sapiens (Human))
BDBM10826
PNG
(3-{2-[methyl(prop-2-yn-1-yl)amino]propyl}phenyl N-...)
Show SMILES CCCCCCN(C)C(=O)Oc1cccc(CC(C)N(C)CC#C)c1
Show InChI InChI=1S/C21H32N2O2/c1-6-8-9-10-15-23(5)21(24)25-20-13-11-12-19(17-20)16-18(3)22(4)14-7-2/h2,11-13,17-18H,6,8-10,14-16H2,1,3-5H3
PDB
MMDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.06E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human AchE


J Med Chem 51: 347-72 (2008)


Article DOI: 10.1021/jm7009364
BindingDB Entry DOI: 10.7270/Q25B039W
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10826
PNG
(3-{2-[methyl(prop-2-yn-1-yl)amino]propyl}phenyl N-...)
Show SMILES CCCCCCN(C)C(=O)Oc1cccc(CC(C)N(C)CC#C)c1
Show InChI InChI=1S/C21H32N2O2/c1-6-8-9-10-15-23(5)21(24)25-20-13-11-12-19(17-20)16-18(3)22(4)14-7-2/h2,11-13,17-18H,6,8-10,14-16H2,1,3-5H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.06E+3n/an/an/an/an/an/a



Teva Pharmaceutical Industries



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 45: 5260-79 (2002)


Article DOI: 10.1021/jm061335f
BindingDB Entry DOI: 10.7270/Q2GQ6W07
More data for this
Ligand-Target Pair