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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50342853'   
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


(Bos taurus (bovine))
BDBM50342853
PNG
(4-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-...)
Show SMILES COc1cc2CC[N+](Cc2cc1OC)=c1ccn(Cc2ccc(Cn3ccc(cc3)=[N+]3CCCCC3)cc2)cc1 |(22.64,-11.65,;21.3,-10.89,;19.97,-11.67,;18.64,-10.91,;17.31,-11.67,;15.97,-10.91,;14.64,-11.68,;14.66,-13.22,;15.99,-13.99,;17.31,-13.21,;18.64,-13.98,;19.97,-13.21,;21.31,-13.98,;22.64,-13.2,;13.33,-14,;13.34,-15.54,;12.01,-16.32,;10.67,-15.55,;9.34,-16.33,;8,-15.57,;6.67,-16.34,;5.33,-15.58,;5.33,-14.04,;4,-13.27,;2.66,-14.05,;2.67,-15.6,;1.33,-16.37,;-0,-15.6,;-0,-14.06,;1.33,-13.29,;-1.34,-16.37,;-2.67,-15.59,;-4,-16.35,;-4.01,-17.9,;-2.67,-18.67,;-1.33,-17.91,;6.65,-13.26,;7.99,-14.02,;10.66,-14.02,;11.98,-13.24,)|
Show InChI InChI=1S/C34H40N4O2/c1-39-33-22-29-10-21-38(26-30(29)23-34(33)40-2)32-13-19-36(20-14-32)25-28-8-6-27(7-9-28)24-35-17-11-31(12-18-35)37-15-4-3-5-16-37/h6-9,11-14,17-20,22-23H,3-5,10,15-16,21,24-26H2,1-2H3/q+2
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PC cid
PC sid
UniChem
Article
PubMed
21n/an/an/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE at 30 nM using S-acetylthiocholine as as substrate by Lineweaver-Burk plot analysis


J Med Chem 54: 2627-45 (2011)


Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50342853
PNG
(4-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-...)
Show SMILES COc1cc2CC[N+](Cc2cc1OC)=c1ccn(Cc2ccc(Cn3ccc(cc3)=[N+]3CCCCC3)cc2)cc1 |(22.64,-11.65,;21.3,-10.89,;19.97,-11.67,;18.64,-10.91,;17.31,-11.67,;15.97,-10.91,;14.64,-11.68,;14.66,-13.22,;15.99,-13.99,;17.31,-13.21,;18.64,-13.98,;19.97,-13.21,;21.31,-13.98,;22.64,-13.2,;13.33,-14,;13.34,-15.54,;12.01,-16.32,;10.67,-15.55,;9.34,-16.33,;8,-15.57,;6.67,-16.34,;5.33,-15.58,;5.33,-14.04,;4,-13.27,;2.66,-14.05,;2.67,-15.6,;1.33,-16.37,;-0,-15.6,;-0,-14.06,;1.33,-13.29,;-1.34,-16.37,;-2.67,-15.59,;-4,-16.35,;-4.01,-17.9,;-2.67,-18.67,;-1.33,-17.91,;6.65,-13.26,;7.99,-14.02,;10.66,-14.02,;11.98,-13.24,)|
Show InChI InChI=1S/C34H40N4O2/c1-39-33-22-29-10-21-38(26-30(29)23-34(33)40-2)32-13-19-36(20-14-32)25-28-8-6-27(7-9-28)24-35-17-11-31(12-18-35)37-15-4-3-5-16-37/h6-9,11-14,17-20,22-23H,3-5,10,15-16,21,24-26H2,1-2H3/q+2
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


J Med Chem 54: 2627-45 (2011)


Article DOI: 10.1021/jm101299d
BindingDB Entry DOI: 10.7270/Q2SQ90QT
More data for this
Ligand-Target Pair