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PubMed code 26833890

Compile data set for download or QSAR
Found 18 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))
BDBM189374
PNG
(N-(3-bromobenzyl)-8-imino-2-oxo-2H,8H-pyrano[2,3-f...)
Show SMILES Brc1cccc(CNC(=O)c2cc3c(ccc4ccc(=O)oc34)oc2=N)c1
Show InChI InChI=1S/C20H13BrN2O4/c21-13-3-1-2-11(8-13)10-23-20(25)15-9-14-16(26-19(15)22)6-4-12-5-7-17(24)27-18(12)14/h1-9,22H,10H2,(H,23,25)
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n/an/a 13n/an/an/an/a7.7n/a



Yogi Vemana University



Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189373
PNG
(N-(2-bromobenzyl)-8-imino-2-oxo-2H,8H-pyrano[2,3-f...)
Show SMILES Brc1ccccc1CNC(=O)c1cc2c(ccc3ccc(=O)oc23)oc1=N
Show InChI InChI=1S/C20H13BrN2O4/c21-15-4-2-1-3-12(15)10-23-20(25)14-9-13-16(26-19(14)22)7-5-11-6-8-17(24)27-18(11)13/h1-9,22H,10H2,(H,23,25)
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n/an/a 27n/an/an/an/a7.7n/a



Yogi Vemana University



Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189375
PNG
(N-(2-chlorobenzyl)-8-imino-2-oxo-2H,8H-pyrano[2,3-...)
Show SMILES Clc1ccccc1CNC(=O)c1cc2c(ccc3ccc(=O)oc23)oc1=N
Show InChI InChI=1S/C20H13ClN2O4/c21-15-4-2-1-3-12(15)10-23-20(25)14-9-13-16(26-19(14)22)7-5-11-6-8-17(24)27-18(11)13/h1-9,22H,10H2,(H,23,25)
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Yogi Vemana University



Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189377
PNG
(N-(4-(tert-butyl)benzyl)-8-imino-4-methyl-2-oxo-2H...)
Show SMILES Cc1cc(=O)oc2c1ccc1oc(=N)c(cc21)C(=O)NCc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C25H24N2O4/c1-14-11-21(28)31-22-17(14)9-10-20-18(22)12-19(23(26)30-20)24(29)27-13-15-5-7-16(8-6-15)25(2,3)4/h5-12,26H,13H2,1-4H3,(H,27,29)
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Yogi Vemana University



Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189364
PNG
(N-dodecyl-8-imino-2-oxo-2H,8H-pyrano[2,3-f]chromen...)
Show SMILES CCCCCCCCCCCCNC(=O)c1cc2c(ccc3ccc(=O)oc23)oc1=N
Show InChI InChI=1S/C25H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-16-27-25(29)20-17-19-21(30-24(20)26)14-12-18-13-15-22(28)31-23(18)19/h12-15,17,26H,2-11,16H2,1H3,(H,27,29)
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n/an/a 83n/an/an/an/a7.7n/a



Yogi Vemana University



Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189376
PNG
(N-(3-chlorobenzyl)-8-imino-2-oxo-2H,8H-pyrano[2,3-...)
Show SMILES Clc1cccc(CNC(=O)c2cc3c(ccc4ccc(=O)oc34)oc2=N)c1
Show InChI InChI=1S/C20H13ClN2O4/c21-13-3-1-2-11(8-13)10-23-20(25)15-9-14-16(26-19(15)22)6-4-12-5-7-17(24)27-18(12)14/h1-9,22H,10H2,(H,23,25)
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n/an/a 88n/an/an/an/a7.7n/a



Yogi Vemana University



Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189366
PNG
(N-cyclohexyl-8-imino-2-oxo-2H,8H-pyrano[2,3-f]chro...)
Show SMILES N=c1oc2ccc3ccc(=O)oc3c2cc1C(=O)NC1CCCCC1
Show InChI InChI=1S/C19H18N2O4/c20-18-14(19(23)21-12-4-2-1-3-5-12)10-13-15(24-18)8-6-11-7-9-16(22)25-17(11)13/h6-10,12,20H,1-5H2,(H,21,23)
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Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189367
PNG
(8-imino-9-(morpholine-4-carbonyl)-2H,8H-pyrano[2,3...)
Show SMILES N=c1oc2ccc3ccc(=O)oc3c2cc1C(=O)N1CCOCC1
Show InChI InChI=1S/C17H14N2O5/c18-16-12(17(21)19-5-7-22-8-6-19)9-11-13(23-16)3-1-10-2-4-14(20)24-15(10)11/h1-4,9,18H,5-8H2
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Yogi Vemana University



Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189363
PNG
(N-ethyl-8-imino-2-oxo-2H,8H-pyrano[2,3-f]chromene-...)
Show SMILES CCNC(=O)c1cc2c(ccc3ccc(=O)oc23)oc1=N
Show InChI InChI=1S/C15H12N2O4/c1-2-17-15(19)10-7-9-11(20-14(10)16)5-3-8-4-6-12(18)21-13(8)9/h3-7,16H,2H2,1H3,(H,17,19)
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n/an/a 259n/an/an/an/a7.7n/a



Yogi Vemana University



Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189372
PNG
(N-(2,4-dimethoxybenzyl)-8-imino-2-oxo-2H,8H-pyrano...)
Show SMILES COc1ccc(CNC(=O)c2cc3c(ccc4ccc(=O)oc34)oc2=N)c(OC)c1
Show InChI InChI=1S/C22H18N2O6/c1-27-14-6-3-13(18(9-14)28-2)11-24-22(26)16-10-15-17(29-21(16)23)7-4-12-5-8-19(25)30-20(12)15/h3-10,23H,11H2,1-2H3,(H,24,26)
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Yogi Vemana University



Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189371
PNG
(8-imino-N-(1-(4-methoxyphenyl)ethyl)-2-oxo-2H,8Hpy...)
Show SMILES COc1ccc(cc1)C(C)NC(=O)c1cc2c(ccc3ccc(=O)oc23)oc1=N
Show InChI InChI=1/C22H18N2O5/c1-12(13-3-7-15(27-2)8-4-13)24-22(26)17-11-16-18(28-21(17)23)9-5-14-6-10-19(25)29-20(14)16/h3-12,23H,1-2H3,(H,24,26)
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Yogi Vemana University



Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189362
PNG
(8-imino-N-methyl-2-oxo-2H,8H-pyrano[2,3-f]chromene...)
Show SMILES CNC(=O)c1cc2c(ccc3ccc(=O)oc23)oc1=N
Show InChI InChI=1S/C14H10N2O4/c1-16-14(18)9-6-8-10(19-13(9)15)4-2-7-3-5-11(17)20-12(7)8/h2-6,15H,1H3,(H,16,18)
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Yogi Vemana University



Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189378
PNG
(8-imino-N-(2-(2-methoxyphenoxy)ethyl)-2-oxo-2H,8H-...)
Show SMILES COc1ccccc1OCCNC(=O)c1cc2c(ccc3ccc(=O)oc23)oc1=N
Show InChI InChI=1S/C22H18N2O6/c1-27-17-4-2-3-5-18(17)28-11-10-24-22(26)15-12-14-16(29-21(15)23)8-6-13-7-9-19(25)30-20(13)14/h2-9,12,23H,10-11H2,1H3,(H,24,26)
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Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189369
PNG
(8-imino-2-oxo-N-(1-phenylethyl)-2H,8H-pyrano[2,3-f...)
Show SMILES CC(NC(=O)c1cc2c(ccc3ccc(=O)oc23)oc1=N)c1ccccc1
Show InChI InChI=1/C21H16N2O4/c1-12(13-5-3-2-4-6-13)23-21(25)16-11-15-17(26-20(16)22)9-7-14-8-10-18(24)27-19(14)15/h2-12,22H,1H3,(H,23,25)
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Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189368
PNG
(N-benzyl-8-imino-2-oxo-2H,8H-pyrano[2,3-f]chromene...)
Show SMILES N=c1oc2ccc3ccc(=O)oc3c2cc1C(=O)NCc1ccccc1
Show InChI InChI=1S/C20H14N2O4/c21-19-15(20(24)22-11-12-4-2-1-3-5-12)10-14-16(25-19)8-6-13-7-9-17(23)26-18(13)14/h1-10,21H,11H2,(H,22,24)
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Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
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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Yogi Vemana University



Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189370
PNG
(N-benzhydryl-8-imino-2-oxo-2H,8H-pyrano[2,3-f]chro...)
Show SMILES N=c1oc2ccc3ccc(=O)oc3c2cc1C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H18N2O4/c27-25-20(15-19-21(31-25)13-11-18-12-14-22(29)32-24(18)19)26(30)28-23(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,23,27H,(H,28,30)
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Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM189365
PNG
(N-cyclopropyl-8-imino-2-oxo-2H,8H-pyrano[2,3-f]chr...)
Show SMILES N=c1oc2ccc3ccc(=O)oc3c2cc1C(=O)NC1CC1
Show InChI InChI=1S/C16H12N2O4/c17-15-11(16(20)18-9-3-4-9)7-10-12(21-15)5-1-8-2-6-13(19)22-14(8)10/h1-2,5-7,9,17H,3-4H2,(H,18,20)
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Assay Description
In brief, reaction mixture composed of 10 無 of test sample of five different concentrations, 145 無 phosphate buffer 200 mM (pH 7.7), 80 無 of dithi...


Chem Biol Drug Des 88: 43-53 (2016)


Article DOI: 10.1111/cbdd.12732
BindingDB Entry DOI: 10.7270/Q2HT2N4Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%