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PubMed code 26030662

Compile data set for download or QSAR
Found 3 hits of 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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine as substrate assessed as concentration of 5-thio-2-nitrobenzoic acid ion formed by spectropho...

J Nat Prod 78: 1189-92 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00191
BindingDB Entry DOI: 10.7270/Q2H70HKH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50092610
PNG
(CHEMBL3586261)
Show SMILES [H][C@@]12O[C@]1([H])[C@@]13CCN(Cc4cc5OCOc5c(OC)c14)[C@]3([H])C[C@H]2OC |r|
Show InChI InChI=1S/C18H21NO5/c1-20-10-6-12-18(17-15(10)24-17)3-4-19(12)7-9-5-11-14(23-8-22-11)16(21-2)13(9)18/h5,10,12,15,17H,3-4,6-8H2,1-2H3/t10-,12-,15+,17+,18-/m1/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine as substrate assessed as concentration of 5-thio-2-nitrobenzoic acid ion formed by spectropho...

J Nat Prod 78: 1189-92 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00191
BindingDB Entry DOI: 10.7270/Q2H70HKH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50092611
PNG
(8-O-Demethylmaritidine | CHEBI:31027 | CHEMBL20872...)
Show SMILES [H][C@]12C[C@H](O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12 |r,c:5|
Show InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16+/m1/s1
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n/an/a 5.74E+4n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine as substrate assessed as concentration of 5-thio-2-nitrobenzoic acid ion formed by spectropho...

J Nat Prod 78: 1189-92 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00191
BindingDB Entry DOI: 10.7270/Q2H70HKH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%