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Compile Data Set for Download or QSAR

Found 327 hits of ic50 for UniProtKB: P04058   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50304324
PNG
((1R,9R)-1-{[1-(3,5-Dimethoxy-phenyl)-methylidene]-...)
Show SMILES COc1cc(OC)cc(\C=N\[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc24)\C3=C/C)c1
Show InChI InChI=1S/C24H26N2O3/c1-5-20-17-8-15(2)13-24(20,21-6-7-23(27)26-22(21)11-17)25-14-16-9-18(28-3)12-19(10-16)29-4/h5-10,12,14,17H,11,13H2,1-4H3,(H,26,27)/b20-5+,25-14+/t17-,24+/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method


Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50304322
PNG
((1R,9R)-13-Eth-(E)-ylidene-1-{[1-(4-methoxy-phenyl...)
Show SMILES COc1ccc(\C=N\[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc24)\C3=C/C)cc1
Show InChI InChI=1S/C23H24N2O2/c1-4-19-17-11-15(2)13-23(19,20-9-10-22(26)25-21(20)12-17)24-14-16-5-7-18(27-3)8-6-16/h4-11,14,17H,12-13H2,1-3H3,(H,25,26)/b19-4+,24-14+/t17-,23+/m0/s1
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n/an/a 0.0246n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method


Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50304326
PNG
(4-{[13-Ethylidene-11-methyl-5-oxo-6-aza-tricyclo[7...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(CC(C)=C2)\N=C\c1ccc(cc1)C#N
Show InChI InChI=1S/C23H21N3O/c1-3-19-18-10-15(2)12-23(19,20-8-9-22(27)26-21(20)11-18)25-14-17-6-4-16(13-24)5-7-17/h3-10,14,18H,11-12H2,1-2H3,(H,26,27)/b19-3+,25-14+/t18-,23+/m0/s1
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n/an/a 0.0412n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method


Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50304325
PNG
(1-{[1-(2,4-Dimethoxy-phenyl)-methylidene]-amino}-1...)
Show SMILES COc1ccc(\C=N\[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc24)\C3=C/C)c(OC)c1
Show InChI InChI=1S/C24H26N2O3/c1-5-19-17-10-15(2)13-24(19,20-8-9-23(27)26-21(20)11-17)25-14-16-6-7-18(28-3)12-22(16)29-4/h5-10,12,14,17H,11,13H2,1-4H3,(H,26,27)/b19-5+,25-14+/t17-,24+/m0/s1
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n/an/a 0.0446n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method


Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50304330
PNG
((1R,9R)-1-[3-(4-Dimethylamino-phenyl)-prop-2-enyli...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(CC(C)=C2)\N=C\C=C\c1ccc(cc1)N(C)C
Show InChI InChI=1S/C26H29N3O/c1-5-22-20-15-18(2)17-26(22,23-12-13-25(30)28-24(23)16-20)27-14-6-7-19-8-10-21(11-9-19)29(3)4/h5-15,20H,16-17H2,1-4H3,(H,28,30)/b7-6+,22-5+,27-14+/t20-,26+/m0/s1
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n/an/a 0.121n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method


Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50304323
PNG
((1R,9R)-1-{[1-(3-Ethoxy-4-hydroxy-phenyl)-methylid...)
Show SMILES CCOc1cc(\C=N\[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc24)\C3=C/C)ccc1O
Show InChI InChI=1S/C24H26N2O3/c1-4-18-17-10-15(3)13-24(18,19-7-9-23(28)26-20(19)12-17)25-14-16-6-8-21(27)22(11-16)29-5-2/h4,6-11,14,17,27H,5,12-13H2,1-3H3,(H,26,28)/b18-4+,25-14+/t17-,24+/m0/s1
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n/an/a 0.842n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method


Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055189
PNG
((3-Acetylamino-phenyl)-trimethyl-ammonium; bromide...)
Show SMILES CC(=O)Nc1cccc(c1)[N+](C)(C)C
Show InChI InChI=1S/C11H16N2O/c1-9(14)12-10-6-5-7-11(8-10)13(2,3)4/h5-8H,1-4H3/p+1
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n/an/a 1n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055173
PNG
(CHEMBL148522 | Dimethyl-pent-4-enyl-ammonium; brom...)
Show SMILES C[NH+](C)CCCC=C
Show InChI InChI=1S/C7H15N/c1-4-5-6-7-8(2)3/h4H,1,5-7H2,2-3H3/p+1
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n/an/a 1.10n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055161
PNG
((S)-2-(4-Cyano-phenyl)-2-hydroxy-4,4-dimethyl-morp...)
Show SMILES C[N+]1(C)CCO[C@](O)(C1)c1ccc(cc1)C#N
Show InChI InChI=1S/C13H17N2O2/c1-15(2)7-8-17-13(16,10-15)12-5-3-11(9-14)4-6-12/h3-6,16H,7-8,10H2,1-2H3/q+1/t13-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055211
PNG
((2-Ethoxy-ethyl)-trimethyl-ammonium; iodide | CHEM...)
Show SMILES CCOCC[N+](C)(C)C
Show InChI InChI=1S/C7H18NO/c1-5-9-7-6-8(2,3)4/h5-7H2,1-4H3/q+1
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n/an/a 1.20n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM8978
PNG
((Propylcarbonylthioethyl)trimethylammonium iodide ...)
Show SMILES CCCC(=O)SCC[N+](C)(C)C
Show InChI InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
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n/an/a 1.30n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055209
PNG
((2-Ethylsulfanyl-ethyl)-trimethyl-ammonium; iodide...)
Show SMILES CCSCC[N+](C)(C)C
Show InChI InChI=1S/C7H18NS/c1-5-9-7-6-8(2,3)4/h5-7H2,1-4H3/q+1
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n/an/a 1.5n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50304329
PNG
(13-Ethylidene-11-methyl-1-[2-methyl-3-phenyl-prop-...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(CC(C)=C2)\N=C\C(\C)=C\c1ccccc1
Show InChI InChI=1S/C25H26N2O/c1-4-21-20-13-17(2)15-25(21,22-10-11-24(28)27-23(22)14-20)26-16-18(3)12-19-8-6-5-7-9-19/h4-13,16,20H,14-15H2,1-3H3,(H,27,28)/b18-12+,21-4+,26-16+/t20-,25+/m0/s1
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n/an/a 1.63n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method


Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055168
PNG
((S)-2-Hydroxy-2,4,4-trimethyl-morpholin-4-ium; bro...)
Show SMILES C[C@@]1(O)C[N+](C)(C)CCO1
Show InChI InChI=1S/C7H16NO2/c1-7(9)6-8(2,3)4-5-10-7/h9H,4-6H2,1-3H3/q+1/t7-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055208
PNG
((S)-2-Hydroxy-4,4-dimethyl-morpholin-4-ium; chlori...)
Show SMILES C[N+]1(C)CCO[C@H](O)C1
Show InChI InChI=1S/C6H14NO2/c1-7(2)3-4-9-6(8)5-7/h6,8H,3-5H2,1-2H3/q+1/t6-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50304327
PNG
(13-Ethylidene-11-methyl-1-[3-phenyl-prop-2-enylide...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(CC(C)=C2)\N=C\C=C\c1ccccc1
Show InChI InChI=1S/C24H24N2O/c1-3-20-19-14-17(2)16-24(20,21-11-12-23(27)26-22(21)15-19)25-13-7-10-18-8-5-4-6-9-18/h3-14,19H,15-16H2,1-2H3,(H,26,27)/b10-7+,20-3+,25-13+/t19-,24+/m0/s1
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n/an/a 1.81n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method


Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055172
PNG
((3-Hydroxy-2-methyl-phenyl)-trimethyl-ammonium | 1...)
Show SMILES C[N+](C)(C)c1cccc([NH3+])c1
Show InChI InChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1/p+1
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n/an/a 1.90n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM19125
PNG
((1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(di...)
Show SMILES CC(C)C1=N[C@H]2CC[C@]34C[C@@]33[C@@H](CC[C@H]4[C@]2(C)CN1)[C@]1(C)C[C@@H](O)[C@H]([C@H](C)N(C)C)[C@@]1(C)CC3=O
Show InChI InChI=1S/C30H49N3O2/c1-17(2)25-31-16-26(4)20-9-10-21-27(5)13-19(34)24(18(3)33(7)8)28(27,6)14-23(35)30(21)15-29(20,30)12-11-22(26)32-25/h17-22,24,34H,9-16H2,1-8H3,(H,31,32)/t18-,19+,20-,21-,22-,24-,26-,27-,28+,29+,30-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



CNRS



Assay Description
Inhibition of AChE activity was determined by the spectroscopic method of Ellman using acetylthiocholine iodide as substrate, in 96-well microtiter p...


J Med Chem 50: 5311-23 (2007)


Article DOI: 10.1021/jm070536w
BindingDB Entry DOI: 10.7270/Q22B8W82
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM19126
PNG
((1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-buta...)
Show SMILES CC[C@H](C)C1=N[C@H]2CC[C@]34C[C@@]33[C@@H](CC[C@H]4[C@]2(C)CN1)[C@]1(C)C[C@@H](O)[C@H]([C@H](C)N(C)C)[C@@]1(C)CC3=O
Show InChI InChI=1S/C31H51N3O2/c1-9-18(2)26-32-17-27(4)21-10-11-22-28(5)14-20(35)25(19(3)34(7)8)29(28,6)15-24(36)31(22)16-30(21,31)13-12-23(27)33-26/h18-23,25,35H,9-17H2,1-8H3,(H,32,33)/t18-,19-,20+,21-,22-,23-,25-,27-,28-,29+,30+,31-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



CNRS



Assay Description
Inhibition of AChE activity was determined by the spectroscopic method of Ellman using acetylthiocholine iodide as substrate, in 96-well microtiter p...


J Med Chem 50: 5311-23 (2007)


Article DOI: 10.1021/jm070536w
BindingDB Entry DOI: 10.7270/Q22B8W82
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055198
PNG
((S)-2-(4-Acetylamino-phenyl)-2-hydroxy-4,4-dimethy...)
Show SMILES CC(=O)Nc1ccc(cc1)[C@@]1(O)C[N+](C)(C)CCO1
Show InChI InChI=1S/C14H20N2O3/c1-11(17)15-13-6-4-12(5-7-13)14(18)10-16(2,3)8-9-19-14/h4-7,18H,8-10H2,1-3H3/p+1/t14-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055201
PNG
((2-Butyryloxy-ethyl)-trimethyl-ammonium; iodide | ...)
Show SMILES CCCC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C9H20NO2/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
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n/an/a 2.30n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10439
PNG
((5S)-5-[(10-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...)
Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12
Show InChI InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1
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0.800 -12.3 2.40n/an/an/an/a7.022



Weizmann Institute of Science



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


J Am Chem Soc 125: 363-73 (2003)


Article DOI: 10.1021/ja021111w
BindingDB Entry DOI: 10.7270/Q26D5R69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055170
PNG
((2-Chloro-ethyl)-trimethyl-ammonium; chloride | CH...)
Show SMILES C[N+](C)(C)CCCl
Show InChI InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1
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n/an/a 2.40n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10487
PNG
(1-chloro-6H,7H,8H,9H,10H-cyclohepta[b]quinolin-11-...)
Show SMILES Nc1c2CCCCCc2nc2cccc(Cl)c12
Show InChI InChI=1S/C14H15ClN2/c15-10-6-4-8-12-13(10)14(16)9-5-2-1-3-7-11(9)17-12/h4,6,8H,1-3,5,7H2,(H2,16,17)
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n/an/a 2.40n/an/an/an/a7.822



Syngenta



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


J Med Chem 44: 3203-15 (2001)


Article DOI: 10.1021/jm010826r
BindingDB Entry DOI: 10.7270/Q2PC30MT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055165
PNG
(Allyl-trimethyl-ammonium; bromide | CHEMBL135503 |...)
Show SMILES C[N+](C)(C)CC=C
Show InChI InChI=1S/C6H14N/c1-5-6-7(2,3)4/h5H,1,6H2,2-4H3/q+1
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n/an/a 2.90n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50026220
PNG
(2-hydroxy-N,N,N-trimethylethanaminium | CHEMBL2824...)
Show SMILES C[N+](C)(C)CCO
Show InChI InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
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n/an/a 3n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10503
PNG
(1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)me...)
Show SMILES Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C20H16F4N2OS/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)
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n/an/a 3n/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10503
PNG
(1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)me...)
Show SMILES Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C20H16F4N2OS/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)
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n/an/a 3n/an/an/an/a7.822



Syngenta



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


J Med Chem 44: 3203-15 (2001)


Article DOI: 10.1021/jm010826r
BindingDB Entry DOI: 10.7270/Q2PC30MT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10501
PNG
(1-(3-{[(4-amino-2-methylquinolin-3-yl)methoxy]meth...)
Show SMILES Cc1nc2ccccc2c(N)c1COCc1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C20H17F3N2O2/c1-12-16(18(24)15-7-2-3-8-17(15)25-12)11-27-10-13-5-4-6-14(9-13)19(26)20(21,22)23/h2-9H,10-11H2,1H3,(H2,24,25)
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n/an/a 3n/an/an/an/a7.822



Syngenta



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


J Med Chem 44: 3203-15 (2001)


Article DOI: 10.1021/jm010826r
BindingDB Entry DOI: 10.7270/Q2PC30MT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055202
PNG
((S)-2-tert-Butyl-2-hydroxy-4,4-dimethyl-morpholin-...)
Show SMILES CC(C)(C)[C@@]1(O)C[N+](C)(C)CCO1
Show InChI InChI=1S/C10H22NO2/c1-9(2,3)10(12)8-11(4,5)6-7-13-10/h12H,6-8H2,1-5H3/q+1/t10-/m1/s1
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n/an/a 3.70n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10499
PNG
(1-(3-{[(4-amino-5-fluoro-2-methylquinolin-3-yl)met...)
Show SMILES Cc1nc2cccc(F)c2c(N)c1COCc1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C20H16F4N2O2/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)
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n/an/a 3.80n/an/an/an/a7.822



Syngenta



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


J Med Chem 44: 3203-15 (2001)


Article DOI: 10.1021/jm010826r
BindingDB Entry DOI: 10.7270/Q2PC30MT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055197
PNG
((R)-2-Hydroxy-4,4-dimethyl-2-trifluoromethyl-morph...)
Show SMILES C[N+]1(C)CCO[C@](O)(C1)C(F)(F)F
Show InChI InChI=1S/C7H13F3NO2/c1-11(2)3-4-13-6(12,5-11)7(8,9)10/h12H,3-5H2,1-2H3/q+1/t6-/m1/s1
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n/an/a 3.80n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10406
PNG
((1S,12S,14R)-4-[8-(1,3-dioxo-2,3-dihydro-1H-isoind...)
Show SMILES COc1ccc2C=[N+](CCCCCCCCN3C(=O)c4ccccc4C3=O)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24
Show InChI InChI=1S/C32H37N2O5/c1-38-26-13-12-22-21-33(19-16-32-15-14-23(35)20-27(32)39-29(26)28(22)32)17-8-4-2-3-5-9-18-34-30(36)24-10-6-7-11-25(24)31(34)37/h6-7,10-15,21,23,27,35H,2-5,8-9,16-20H2,1H3/q+1/t23-,27-,32-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10406
PNG
((1S,12S,14R)-4-[8-(1,3-dioxo-2,3-dihydro-1H-isoind...)
Show SMILES COc1ccc2C=[N+](CCCCCCCCN3C(=O)c4ccccc4C3=O)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24
Show InChI InChI=1S/C32H37N2O5/c1-38-26-13-12-22-21-33(19-16-32-15-14-23(35)20-27(32)39-29(26)28(22)32)17-8-4-2-3-5-9-18-34-30(36)24-10-6-7-11-25(24)31(34)37/h6-7,10-15,21,23,27,35H,2-5,8-9,16-20H2,1H3/q+1/t23-,27-,32-/m0/s1
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n/an/a 4n/an/an/an/a8.022



Weizmann Institute of Science



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


J Am Chem Soc 126: 15405-11 (2004)


Article DOI: 10.1021/ja0466154
BindingDB Entry DOI: 10.7270/Q2FX77N1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055164
PNG
((2-Mercapto-ethyl)-trimethyl-ammonium; iodide | CH...)
Show SMILES C[N+](C)(C)CCS
Show InChI InChI=1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1
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n/an/a 4.40n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055203
PNG
((4-Iodo-butyl)-trimethyl-ammonium; iodide | CHEMBL...)
Show SMILES C[N+](C)(C)CCCCI
Show InChI InChI=1S/C7H17IN/c1-9(2,3)7-5-4-6-8/h4-7H2,1-3H3/q+1
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n/an/a 4.70n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055179
PNG
((S)-2-Hydroxy-4,4-dimethyl-2-(4-nitro-phenyl)-morp...)
Show SMILES C[N+]1(C)CCO[C@](O)(C1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H17N2O4/c1-14(2)7-8-18-12(15,9-14)10-3-5-11(6-4-10)13(16)17/h3-6,15H,7-9H2,1-2H3/q+1/t12-/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10970
PNG
((4aS,9aS)-2,4a,9-trimethyl-2H,3H,4H,4aH,9H,9aH-ind...)
Show SMILES CCc1ccccc1NC(=O)Oc1ccc2N(C)[C@H]3ON(C)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)28-20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10500
PNG
(1-(3-{[(4-amino-5-chloro-2-methylquinolin-3-yl)met...)
Show SMILES Cc1nc2cccc(Cl)c2c(N)c1COCc1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C20H16ClF3N2O2/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-28-9-12-4-2-5-13(8-12)19(27)20(22,23)24/h2-8H,9-10H2,1H3,(H2,25,26)
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n/an/a 5.10n/an/an/an/a7.822



Syngenta



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


J Med Chem 44: 3203-15 (2001)


Article DOI: 10.1021/jm010826r
BindingDB Entry DOI: 10.7270/Q2PC30MT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055210
PNG
((5-Bromo-pentyl)-trimethyl-ammonium; bromide | CHE...)
Show SMILES C[N+](C)(C)CCCCCBr
Show InChI InChI=1S/C8H19BrN/c1-10(2,3)8-6-4-5-7-9/h4-8H2,1-3H3/q+1
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n/an/a 5.30n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 5.70n/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM13544
PNG
(3,4,5-Trimethoxy-N-(9-oxo-9-(2-(1,2,3,4-tetrahydro...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCCCCCC(=O)NNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C32H42N4O5/c1-39-27-20-22(21-28(40-2)31(27)41-3)32(38)33-19-13-7-5-4-6-8-18-29(37)35-36-30-23-14-9-11-16-25(23)34-26-17-12-10-15-24(26)30/h9,11,14,16,20-21H,4-8,10,12-13,15,17-19H2,1-3H3,(H,33,38)(H,34,36)(H,35,37)
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n/an/a 5.99n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universitat Bonn



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changed at 412 nm and was monitored with spectr...


J Med Chem 49: 7540-4 (2006)


Article DOI: 10.1021/jm060742o
BindingDB Entry DOI: 10.7270/Q21Z42NF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055176
PNG
((4-Bromo-butyl)-trimethyl-ammonium; bromide | CHEM...)
Show SMILES C[N+](C)(C)CCCCBr
Show InChI InChI=1S/C7H17BrN/c1-9(2,3)7-5-4-6-8/h4-7H2,1-3H3/q+1
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n/an/a 6n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055190
PNG
(CHEMBL148484 | CHEMBL609718 | Trimethyl-(3-nitro-p...)
Show SMILES C[N+](C)(C)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C9H13N2O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3/q+1
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n/an/a 6.30n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
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
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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n/an/a 6.5n/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50304320
PNG
((1R,9R)-13-Eth-(E)-ylidene-1-{[1-(4-hydroxy-3-meth...)
Show SMILES COc1cc(\C=N\[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc24)\C3=C/C)ccc1O
Show InChI InChI=1S/C23H24N2O3/c1-4-17-16-9-14(2)12-23(17,18-6-8-22(27)25-19(18)11-16)24-13-15-5-7-20(26)21(10-15)28-3/h4-10,13,16,26H,11-12H2,1-3H3,(H,25,27)/b17-4+,24-13+/t16-,23+/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo california AChE by Ellman's method


Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055184
PNG
((S)-2-(4-Amino-phenyl)-2-hydroxy-4,4-dimethyl-morp...)
Show SMILES C[N+]1(C)CCO[C@](O)(C1)c1ccc(N)cc1
Show InChI InChI=1S/C12H19N2O2/c1-14(2)7-8-16-12(15,9-14)10-3-5-11(13)6-4-10/h3-6,15H,7-9,13H2,1-2H3/q+1/t12-/m1/s1
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n/an/a 6.90n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055167
PNG
((S)-2-(4-Chloro-phenyl)-2-hydroxy-4,4-dimethyl-mor...)
Show SMILES C[N+]1(C)CCO[C@](O)(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C12H17ClNO2/c1-14(2)7-8-16-12(15,9-14)10-3-5-11(13)6-4-10/h3-6,15H,7-9H2,1-2H3/q+1/t12-/m1/s1
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n/an/a 8.10n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50055166
PNG
(CHEMBL136229 | CHEMBL150054 | Hexyl-trimethyl-ammo...)
Show SMILES CCCCCC[N+](C)(C)C
Show InChI InChI=1S/C9H22N/c1-5-6-7-8-9-10(2,3)4/h5-9H2,1-4H3/q+1
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n/an/a 8.20n/an/an/an/an/an/a



University of North Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase


J Med Chem 39: 5064-71 (1997)


Article DOI: 10.1021/jm950771r
BindingDB Entry DOI: 10.7270/Q2PZ59GC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 8.20n/an/an/an/a7.822



Syngenta



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at ...


J Med Chem 44: 3203-15 (2001)


Article DOI: 10.1021/jm010826r
BindingDB Entry DOI: 10.7270/Q2PC30MT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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