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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50333148'   
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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50333148
PNG
(5-Amino-2-(dimethylamino)-6,7,8,9-tetrahydrobenzo[...)
Show SMILES CN(C)c1nc2nc3CCCCc3c(N)c2cc1C#N
Show InChI InChI=1S/C15H17N5/c1-20(2)15-9(8-16)7-11-13(17)10-5-3-4-6-12(10)18-14(11)19-15/h7H,3-6H2,1-2H3,(H2,17,18,19)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 14n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Qu�mica Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by Ellman's method


Bioorg Med Chem 19: 122-33 (2011)


Article DOI: 10.1016/j.bmc.2010.11.040
BindingDB Entry DOI: 10.7270/Q22R3RX5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50333148
PNG
(5-Amino-2-(dimethylamino)-6,7,8,9-tetrahydrobenzo[...)
Show SMILES CN(C)c1nc2nc3CCCCc3c(N)c2cc1C#N
Show InChI InChI=1S/C15H17N5/c1-20(2)15-9(8-16)7-11-13(17)10-5-3-4-6-12(10)18-14(11)19-15/h7H,3-6H2,1-2H3,(H2,17,18,19)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Qu�mica Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocytes AChE by Ellman's method


Bioorg Med Chem 19: 122-33 (2011)


Article DOI: 10.1016/j.bmc.2010.11.040
BindingDB Entry DOI: 10.7270/Q22R3RX5
More data for this
Ligand-Target Pair