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Compile Data Set for Download or QSAR

Found 384 hits of ic50 data for polymerid = 236   
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


(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 |r,c:14,TLB:19:18:25:13.12.15,14:13:25:18.24.17,THB:23:24:25:13.12.15|
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 |r,c:11,TLB:16:15:22:10.9.12,11:10:22:15.21.14,THB:20:21:22:10.9.12|
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 |r,c:17,TLB:10:11:2:14.13.16,THB:6:5:2:14.13.16,15:14:2:5.11.4|
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 |r,c:11,TLB:16:15:22:10.9.12,11:10:22:15.21.14,THB:20:21:22:10.9.12|
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 |r,c:17,TLB:10:11:2:14.13.16,THB:6:5:2:14.13.16,15:14:2:5.11.4|
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 |r,c:11,TLB:16:15:22:10.9.12,11:10:22:15.21.14,THB:20:21:22:10.9.12|
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...)		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 |r,c:17,TLB:10:11:2:14.13.16,THB:6:5:2:14.13.16,15:14:2:5.11.4|
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...)		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 |r,c:17,TLB:10:11:2:14.13.16,THB:6:5:2:14.13.16,15:14:2:5.11.4|
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...)		BDBM19126
PNG
((1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-18-[(2S)-buta...)
Show SMILES [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14C(=O)C[C@]1(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]21C)CC[C@@H]1N=C(NC[C@@]31C)[C@@H](C)CC |r,c:32|
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...)		BDBM19125
PNG
((1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(di...)
Show SMILES [H][C@@]12CC[C@]3([H])[C@]4(C[C@@]14C(=O)C[C@]1(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]21C)CC[C@@H]1N=C(NC[C@@]31C)C(C)C |r,c:32|
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...)		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 |r|
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 -51.4 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...)		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...)		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...)		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...)		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...)		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...)		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 |r,c:32,t:6|
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...)		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 |r,c:32,t:6|
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...)		BDBM50292573
PNG
((2-Ethyl-phenyl)-carbamic acid (3aS,8aS)-1,3a,8-tr...)
Show SMILES CCc1ccccc1NC(=O)Oc1ccc2N(C)[C@@H]3[C@@](C)(CC[N+]3(C)[O-])c2c1 |r|
Show InChI InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-,25?/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114606
BindingDB Entry DOI: 10.7270/Q2FJ2MW1
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...)		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...)		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 |r,c:10,TLB:15:14:21:9.8.11,10:9:21:14.20.13,THB:19:20:21:9.8.11|
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...)		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
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50225215
PNG
(N,N,N-triethyl-2-(3-(((6-(2-(1,2,3,4-tetrahydroacr...)
Show SMILES CC[N+](CC)(CC)CCOc1cc(OCC[N+](CC)(CC)CC)cc(c1)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C42H64N6O4/c1-7-47(8-2,9-3)26-28-51-34-30-33(31-35(32-34)52-29-27-48(10-4,11-5)12-6)42(50)43-25-19-13-14-24-40(49)45-46-41-36-20-15-17-22-38(36)44-39-23-18-16-21-37(39)41/h15,17,20,22,30-32H,7-14,16,18-19,21,23-29H2,1-6H3,(H-2,43,44,45,46,49,50)/p+2
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n/an/a 8.59n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica Acetylcholinesterase

J Med Chem 50: 5685-95 (2007)


Article DOI: 10.1021/jm070859s
BindingDB Entry DOI: 10.7270/Q2NS0VRN
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 |r,c:32,t:6|
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 10n/an/an/an/a8.022



CNRS



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

Bioorg Med Chem 6: 1835-50 (1998)


Article DOI: 10.1016/s0968-0896(98)00133-3
BindingDB Entry DOI: 10.7270/Q2B56GZ2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50114377
PNG
(CHEMBL3604283)
Show SMILES [H][C@]12C[C@@H](O)C=C[C@]11CCN(CCCCCCOc3ccc(CNc4ccc5[nH]ccc5c4)cc3)Cc3ccc(OC)c(O2)c13 |r,c:5|
Show InChI InChI=1S/C37H43N3O4/c1-42-33-13-8-28-25-40(20-17-37-16-14-30(41)23-34(37)44-36(33)35(28)37)19-4-2-3-5-21-43-31-10-6-26(7-11-31)24-39-29-9-12-32-27(22-29)15-18-38-32/h6-16,18,22,30,34,38-39,41H,2-5,17,19-21,23-25H2,1H3/t30-,34-,37-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Medical University of Sofia

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry

Bioorg Med Chem 23: 5382-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.058
BindingDB Entry DOI: 10.7270/Q2X92D35
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Universidad Nacional del Sur

Curated by ChEMBL


Assay Description
Inhibition of Pacific electric ray AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method

Bioorg Med Chem 22: 3341-50 (2014)


Article DOI: 10.1016/j.bmc.2014.04.050
BindingDB Entry DOI: 10.7270/Q28P6220
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50199522
PNG
((+)-huperzine A | (+-)-HA | (-)-1-Amino-13-ethylid...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2 |r,c:18,THB:1:2:14.15.17:5.11.4|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
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n/an/a 11.4n/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		3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50114376
PNG
(CHEMBL3604335)
Show SMILES [H][C@]12C[C@@H](O)C=C[C@]11CCN(CCCCCCOc3ccc4[nH]ccc4c3)Cc3ccc(OC)c(O2)c13 |r,c:5|
Show InChI InChI=1S/C30H36N2O4/c1-34-26-9-6-22-20-32(16-13-30-12-10-23(33)19-27(30)36-29(26)28(22)30)15-4-2-3-5-17-35-24-7-8-25-21(18-24)11-14-31-25/h6-12,14,18,23,27,31,33H,2-5,13,15-17,19-20H2,1H3/t23-,27-,30-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Medical University of Sofia

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry

Bioorg Med Chem 23: 5382-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.058
BindingDB Entry DOI: 10.7270/Q2X92D35
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 12n/an/an/an/an/an/a



Istituto di Strutturistica Chimica G. Giacomello

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in Torpedo californica

Bioorg Med Chem Lett 8: 575-80 (1999)


BindingDB Entry DOI: 10.7270/Q2S181N2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM10489
PNG
(1-(5-{[(1-chloro-7,8,9,10-tetrahydro-6H-cyclohepta...)
Show SMILES FC(F)(F)C(=O)c1ccc(CNc2c3CCCCCc3nc3cccc(Cl)c23)s1
Show InChI InChI=1S/C21H18ClF3N2OS/c22-14-6-4-8-16-18(14)19(13-5-2-1-3-7-15(13)27-16)26-11-12-9-10-17(29-12)20(28)21(23,24)25/h4,6,8-10H,1-3,5,7,11H2,(H,26,27)
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n/an/a 12n/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...)		BDBM50304332
PNG
((1R,9R)-1-{[1-(4-Allyloxy-phenyl)-methylidene]-ami...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(CC(C)=C2)\N=C\c1ccc(OCC=C)cc1 |r,c:17,TLB:10:11:2:14.13.16,THB:6:5:2:14.13.16,15:14:2:5.11.4|
Show InChI InChI=1S/C25H26N2O2/c1-4-12-29-20-8-6-18(7-9-20)16-26-25-15-17(3)13-19(21(25)5-2)14-23-22(25)10-11-24(28)27-23/h4-11,13,16,19H,1,12,14-15H2,2-3H3,(H,27,28)/b21-5+,26-16+/t19-,25+/m0/s1
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n/an/a 13.9n/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...)		BDBM10491
PNG
(1,1,1-trifluoro-7-(7,8,9,10-tetrahydro-6H-cyclohep...)
Show SMILES OC(O)(CCCCCNc1c2CCCCCc2nc2ccccc12)C(F)(F)F
Show InChI InChI=1S/C21H27F3N2O2/c22-21(23,24)20(27,28)13-7-2-8-14-25-19-15-9-3-1-4-11-17(15)26-18-12-6-5-10-16(18)19/h5-6,10,12,27-28H,1-4,7-9,11,13-14H2,(H,25,26)
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n/an/a 14n/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...)		BDBM50114375
PNG
(CHEMBL3604336)
Show SMILES [H][C@]12C[C@@H](O)C=C[C@]11CCN(CCCCCC(=O)Nc3ccc4[nH]ccc4c3)Cc3ccc(OC)c(O2)c13 |r,c:5|
Show InChI InChI=1S/C30H35N3O4/c1-36-25-9-6-21-19-33(16-13-30-12-10-23(34)18-26(30)37-29(25)28(21)30)15-4-2-3-5-27(35)32-22-7-8-24-20(17-22)11-14-31-24/h6-12,14,17,23,26,31,34H,2-5,13,15-16,18-19H2,1H3,(H,32,35)/t23-,26-,30-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Medical University of Sofia

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry

Bioorg Med Chem 23: 5382-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.058
BindingDB Entry DOI: 10.7270/Q2X92D35
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM10440
PNG
((5S)-5-[(12-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...)
Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1
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 4.5 -47.2 16n/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...)		BDBM50114382
PNG
(CHEMBL3604349)
Show SMILES [H][C@]12C[C@@H](O)C=C[C@]11CCN(Cc3ccc(Br)cc3)Cc3ccc(OC)c(O2)c13 |r,c:5|
Show InChI InChI=1S/C23H24BrNO3/c1-27-19-7-4-16-14-25(13-15-2-5-17(24)6-3-15)11-10-23-9-8-18(26)12-20(23)28-22(19)21(16)23/h2-9,18,20,26H,10-14H2,1H3/t18-,20-,23-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Medical University of Sofia

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using ATCI substrate incubated for 30 mins by Ellman's method based spectrophotometry

Bioorg Med Chem 23: 5382-9 (2015)


Article DOI: 10.1016/j.bmc.2015.07.058
BindingDB Entry DOI: 10.7270/Q2X92D35
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM13543
PNG
(3,4,5-Trimethoxy-N-(8-oxo-8-(2-(1,2,3,4-tetrahydro...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCCCCC(=O)NNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C31H40N4O5/c1-38-26-19-21(20-27(39-2)30(26)40-3)31(37)32-18-12-6-4-5-7-17-28(36)34-35-29-22-13-8-10-15-24(22)33-25-16-11-9-14-23(25)29/h8,10,13,15,19-20H,4-7,9,11-12,14,16-18H2,1-3H3,(H,32,37)(H,33,35)(H,34,36)
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n/an/a 17.2n/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...)		BDBM50225209
PNG
(N,N,N-triethyl-2-(4-(((6-(2-(1,2,3,4-tetrahydroacr...)
Show SMILES CC[N+](CC)(CC)CCOc1ccc(cc1)C(=O)NCCCCCC(=O)NNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H47N5O3/c1-4-39(5-2,6-3)24-25-42-27-21-19-26(20-22-27)34(41)35-23-13-7-8-18-32(40)37-38-33-28-14-9-11-16-30(28)36-31-17-12-10-15-29(31)33/h9,11,14,16,19-22H,4-8,10,12-13,15,17-18,23-25H2,1-3H3,(H2-,35,36,37,38,40,41)/p+1
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n/an/a 17.6n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica Acetylcholinesterase

J Med Chem 50: 5685-95 (2007)


Article DOI: 10.1021/jm070859s
BindingDB Entry DOI: 10.7270/Q2NS0VRN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM13540
PNG
(3,4,5-Trimethoxy-N-(5-oxo-5-(2-(1,2,3,4-tetrahydro...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCC(=O)NNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C28H34N4O5/c1-35-23-16-18(17-24(36-2)27(23)37-3)28(34)29-15-9-8-14-25(33)31-32-26-19-10-4-6-12-21(19)30-22-13-7-5-11-20(22)26/h4,6,10,12,16-17H,5,7-9,11,13-15H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)
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n/an/a 18.1n/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...)		BDBM50304331
PNG
(CHEMBL596457 | sodium (2-{N-[(1R,9R,13E)-13-ethyli...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(CC(C)=C2)\N=C\c1ccccc1OS([O-])(=O)=O |r,c:17,TLB:10:11:2:14.13.16,THB:6:5:2:14.13.16,15:14:2:5.11.4|
Show InChI InChI=1S/C22H22N2O5S/c1-3-17-16-10-14(2)12-22(17,18-8-9-21(25)24-19(18)11-16)23-13-15-6-4-5-7-20(15)29-30(26,27)28/h3-10,13,16H,11-12H2,1-2H3,(H,24,25)(H,26,27,28)/p-1/b17-3+,23-13+/t16-,22+/m0/s1
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n/an/a 18.2n/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...)		BDBM10417
PNG
((1S,12S,14R)-4-[10-(1,3-dioxo-2,3-dihydro-1H-isoin...)
Show SMILES COc1ccc2C=[N+](CCCCCCCCCCN3C(=O)c4ccccc4C3=O)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:34,t:6|
Show InChI InChI=1S/C34H41N2O5/c1-40-28-15-14-24-23-35(21-18-34-17-16-25(37)22-29(34)41-31(28)30(24)34)19-10-6-4-2-3-5-7-11-20-36-32(38)26-12-8-9-13-27(26)33(36)39/h8-9,12-17,23,25,29,37H,2-7,10-11,18-22H2,1H3/q+1/t25-,29-,34-/m0/s1
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n/an/a 20n/an/an/an/a8.022



CNRS



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

Bioorg Med Chem 6: 1835-50 (1998)


Article DOI: 10.1016/s0968-0896(98)00133-3
BindingDB Entry DOI: 10.7270/Q2B56GZ2
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM13536
PNG
(3,4,5-trimethoxy-N'-(1,2,3,4-tetrahydroacridin-9-y...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C23H25N3O4/c1-28-19-12-14(13-20(29-2)22(19)30-3)23(27)26-25-21-15-8-4-6-10-17(15)24-18-11-7-5-9-16(18)21/h4,6,8,10,12-13H,5,7,9,11H2,1-3H3,(H,24,25)(H,26,27)
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n/an/a 21.1n/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...)		BDBM11023
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 21.3n/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...)		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 23n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...

Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 23n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured f...

Eur J Med Chem 155: 49-60 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.031
BindingDB Entry DOI: 10.7270/Q2765HWM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)		BDBM50304321
PNG
((1R,9R)-1-{[1-(4-Dimethylamino-phenyl)-methylidene...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(CC(C)=C2)\N=C\c1ccc(cc1)N(C)C |r,c:17,TLB:10:11:2:14.13.16,THB:6:5:2:14.13.16,15:14:2:5.11.4|
Show InChI InChI=1S/C24H27N3O/c1-5-20-18-12-16(2)14-24(20,21-10-11-23(28)26-22(21)13-18)25-15-17-6-8-19(9-7-17)27(3)4/h5-12,15,18H,13-14H2,1-4H3,(H,26,28)/b20-5+,25-15+/t18-,24+/m0/s1
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n/an/a 23.3n/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...)		BDBM13542
PNG
(3,4,5-Trimethoxy-N-(7-oxo-7-(2-(1,2,3,4-tetrahydro...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCCCCC(=O)NNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H38N4O5/c1-37-25-18-20(19-26(38-2)29(25)39-3)30(36)31-17-11-5-4-6-16-27(35)33-34-28-21-12-7-9-14-23(21)32-24-15-10-8-13-22(24)28/h7,9,12,14,18-19H,4-6,8,10-11,13,15-17H2,1-3H3,(H,31,36)(H,32,34)(H,33,35)
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n/an/a 25.2n/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...)		BDBM13539
PNG
(3,4,5-Trimethoxy-N-(4-oxo-4-(2-(1,2,3,4-tetrahydro...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NCCCC(=O)NNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C27H32N4O5/c1-34-22-15-17(16-23(35-2)26(22)36-3)27(33)28-14-8-13-24(32)30-31-25-18-9-4-6-11-20(18)29-21-12-7-5-10-19(21)25/h4,6,9,11,15-16H,5,7-8,10,12-14H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)
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n/an/a 26.3n/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...)		BDBM50131762
PNG
(CHEMBL3633865)
Show SMILES [Br-].COc1cccc2cc(oc12)C(=O)\C=C\c1ccc[n+](Cc2ccccc2Br)c1
Show InChI InChI=1S/C24H19BrNO3.BrH/c1-28-22-10-4-8-18-14-23(29-24(18)22)21(27)12-11-17-6-5-13-26(15-17)16-19-7-2-3-9-20(19)25;/h2-15H,16H2,1H3;1H/q+1;/p-1/b12-11+;
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n/an/a 27n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...

Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
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