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Compile Data Set for Download or QSAR

Found 50 hits of ki data for polymerid = 1064   
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


(Mus musculus (mouse))
BDBM50061568
PNG
(2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N...)
Show SMILES C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
Show InChI InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2
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0.0210n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


J Med Chem 51: 3154-70 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50055159
PNG
(CHEMBL136916 | CHEMBL150001 | Trimethyl-(4-oxo-pen...)
Show SMILES CC(=O)CCC[N+](C)(C)C
Show InChI InChI=1S/C8H18NO/c1-8(10)6-5-7-9(2,3)4/h5-7H2,1-4H3/q+1
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0.0230n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


J Med Chem 51: 3154-70 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.350n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]oxotremorine from mouse cerebral cortex tissue.


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50403547
PNG
(ATROPEN | ATROPINE)
Show SMILES CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1
Show InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
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0.700n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]methylscopolamine [3H]NMS from mouse cerebral cortex tissue.


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50292569
PNG
(2-[(1Z)-(hydroxyimino)methyl]-1-(7-{2-[(1E)-(hydro...)
Show SMILES O=NCc1cccc[n+]1CCCCCCC[n+]1ccccc1CN=O
Show InChI InChI=1S/C19H26N4O2/c24-20-16-18-10-4-8-14-22(18)12-6-2-1-3-7-13-23-15-9-5-11-19(23)17-21-25/h4-5,8-11,14-15H,1-3,6-7,12-13,16-17H2/q+2
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1.30n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


J Med Chem 51: 3154-70 (2008)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004665
PNG
((oxotremorine)1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyr...)
Show SMILES O=C1CCCN1CC#CCN1CCCC1
Show InChI InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
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1.70n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]oxotremorine from mouse cerebral cortex tissue.


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM31904
PNG
(CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...)
Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
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2.20n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


J Med Chem 51: 3154-70 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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3.5n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


J Med Chem 51: 3154-70 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004656
PNG
((2-Carbamoyloxy-ethyl)-trimethyl-ammonium | (2-Car...)
Show SMILES C[N+](C)(C)CCOC(N)=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
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8n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]oxotremorine from mouse cerebral cortex tissue.


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
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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18n/an/an/an/an/an/an/an/a



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM120262
PNG
(EDROPHONIUM BROMIDE | EDROPHONIUM CHLORIDE | Edrop...)
Show SMILES CC[N+](C)(C)c1cccc(O)c1
Show InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1
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250n/an/an/an/an/an/an/an/a



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM120263
PNG
(N-methylacridinium)
Show SMILES C[n+]1c2ccccc2cc2ccccc12
Show InChI InChI=1S/C14H12N/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15/h2-10H,1H3/q+1
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310n/an/an/an/an/an/an/an/a



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50149201
PNG
(3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1
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410n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


J Med Chem 51: 3154-70 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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460n/an/an/an/an/an/an/an/a



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202489
PNG
(CHEMBL3910200)
Show SMILES CC(=O)Oc1cccc(c1)C(=O)Nc1nnc(s1)-c1ccccc1Cl
Show InChI InChI=1S/C17H12ClN3O3S/c1-10(22)24-12-6-4-5-11(9-12)15(23)19-17-21-20-16(25-17)13-7-2-3-8-14(13)18/h2-9H,1H3,(H,19,21,23)
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640n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202492
PNG
(CHEMBL3938124)
Show SMILES ClCc1cccc(c1)C(=O)Nc1nnc(s1)-c1ccccc1Cl
Show InChI InChI=1S/C16H11Cl2N3OS/c17-9-10-4-3-5-11(8-10)14(22)19-16-21-20-15(23-16)12-6-1-2-7-13(12)18/h1-8H,9H2,(H,19,21,22)
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660n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202494
PNG
(CHEMBL3893245)
Show SMILES ClCc1cccc(c1)C(=O)Nc1nnc(s1)-c1ccccc1
Show InChI InChI=1S/C16H12ClN3OS/c17-10-11-5-4-8-13(9-11)14(21)18-16-20-19-15(22-16)12-6-2-1-3-7-12/h1-9H,10H2,(H,18,20,21)
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850n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202508
PNG
(CHEMBL3962271)
Show SMILES CC(=O)Oc1cccc(c1)C(=O)Nc1nnc(s1)-c1ccccc1
Show InChI InChI=1S/C17H13N3O3S/c1-11(21)23-14-9-5-8-13(10-14)15(22)18-17-20-19-16(24-17)12-6-3-2-4-7-12/h2-10H,1H3,(H,18,20,22)
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910n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202496
PNG
(CHEMBL3891487)
Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)Nc1nnc(s1)-c1ccccc1Cl
Show InChI InChI=1S/C17H8ClF6N3OS/c18-12-4-2-1-3-11(12)14-26-27-15(29-14)25-13(28)8-5-9(16(19,20)21)7-10(6-8)17(22,23)24/h1-7H,(H,25,27,28)
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970n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004665
PNG
((oxotremorine)1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyr...)
Show SMILES O=C1CCCN1CC#CCN1CCCC1
Show InChI InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
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1.50E+3n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]oxotremorine from mouse cerebral cortex tissue.


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152524
PNG
(N-(4-(3-(4-(pyridin-2-yl)piperazin-1-yl)propoxy)ph...)
Show SMILES CC(=O)Nc1ccc(OCCCN2CCN(CC2)c2ccccn2)cc1
Show InChI InChI=1S/C20H26N4O2/c1-17(25)22-18-6-8-19(9-7-18)26-16-4-11-23-12-14-24(15-13-23)20-5-2-3-10-21-20/h2-3,5-10H,4,11-16H2,1H3,(H,22,25)
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2.26E+3n/a 1.67E+4n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152520
PNG
(N-[4-{3-(4-phenylpiperazin-1-yl)propoxy}phenyl]ace...)
Show SMILES CC(=O)Nc1ccc(OCCCN2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C21H27N3O2/c1-18(25)22-19-8-10-21(11-9-19)26-17-5-12-23-13-15-24(16-14-23)20-6-3-2-4-7-20/h2-4,6-11H,5,12-17H2,1H3,(H,22,25)
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2.28E+3n/a 1.39E+3n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152521
PNG
(N-(4-(3-(4-(2-fluorophenyl)piperazin-1-yl)propoxy)...)
Show SMILES CC(=O)Nc1ccc(OCCCN2CCN(CC2)c2ccccc2F)cc1
Show InChI InChI=1S/C21H26FN3O2/c1-17(26)23-18-7-9-19(10-8-18)27-16-4-11-24-12-14-25(15-13-24)21-6-3-2-5-20(21)22/h2-3,5-10H,4,11-16H2,1H3,(H,23,26)
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2.54E+3n/a 1.36E+3n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202499
PNG
(CHEMBL3960527)
Show SMILES CC(CC(=O)Nc1nnc(s1)-c1cccc(Cl)c1)CC(C)(C)C
Show InChI InChI=1S/C17H22ClN3OS/c1-11(10-17(2,3)4)8-14(22)19-16-21-20-15(23-16)12-6-5-7-13(18)9-12/h5-7,9,11H,8,10H2,1-4H3,(H,19,21,22)
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2.67E+3n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202495
PNG
(CHEMBL3980699)
Show SMILES CC(=O)Oc1cccc(c1)C(=O)Nc1nnc(s1)-c1ccc(C)cc1
Show InChI InChI=1S/C18H15N3O3S/c1-11-6-8-13(9-7-11)17-20-21-18(25-17)19-16(23)14-4-3-5-15(10-14)24-12(2)22/h3-10H,1-2H3,(H,19,21,23)
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3.77E+3n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202486
PNG
(CHEMBL3909539)
Show SMILES Cc1ccc(cc1)-c1nnc(NC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)s1
Show InChI InChI=1S/C18H11F6N3OS/c1-9-2-4-10(5-3-9)15-26-27-16(29-15)25-14(28)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24/h2-8H,1H3,(H,25,27,28)
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3.77E+3n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202491
PNG
(CHEMBL3951830)
Show SMILES Cc1ccc(cc1)-c1nnc(NC(=O)c2cccc(CCl)c2)s1
Show InChI InChI=1S/C17H14ClN3OS/c1-11-5-7-13(8-6-11)16-20-21-17(23-16)19-15(22)14-4-2-3-12(9-14)10-18/h2-9H,10H2,1H3,(H,19,21,22)
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3.84E+3n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202490
PNG
(CHEMBL3944788)
Show SMILES CC(CC(=O)Nc1nnc(Cc2ccccc2)s1)CC(C)(C)C
Show InChI InChI=1S/C18H25N3OS/c1-13(12-18(2,3)4)10-15(22)19-17-21-20-16(23-17)11-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,19,21,22)
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3.99E+3n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152522
PNG
(N-(4-(3-(4-(4-fluorophenyl)piperazin-1-yl)propoxy)...)
Show SMILES CC(=O)Nc1ccc(OCCCN2CCN(CC2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C21H26FN3O2/c1-17(26)23-19-5-9-21(10-6-19)27-16-2-11-24-12-14-25(15-13-24)20-7-3-18(22)4-8-20/h3-10H,2,11-16H2,1H3,(H,23,26)
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4.10E+3n/a 490n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202487
PNG
(CHEMBL3953512)
Show SMILES ClCc1cccc(c1)C(=O)Nc1nnc(Cc2ccccc2)s1
Show InChI InChI=1S/C17H14ClN3OS/c18-11-13-7-4-8-14(9-13)16(22)19-17-21-20-15(23-17)10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H,19,21,22)
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5.06E+3n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152515
PNG
(N-(4-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-oxoet...)
Show SMILES CC(=O)Nc1ccc(OCC(=O)N2CCN(CC2)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H22FN3O3/c1-15(25)22-17-4-8-19(9-5-17)27-14-20(26)24-12-10-23(11-13-24)18-6-2-16(21)3-7-18/h2-9H,10-14H2,1H3,(H,22,25)
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5.45E+3n/a 4.36E+4n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202493
PNG
(CHEMBL3974229)
Show SMILES CC(=O)Oc1cccc(c1)C(=O)Nc1nnc(Cc2ccccc2)s1
Show InChI InChI=1S/C18H15N3O3S/c1-12(22)24-15-9-5-8-14(11-15)17(23)19-18-21-20-16(25-18)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,19,21,23)
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5.67E+3n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM11682
PNG
(2,3-dihydroxybutanedioic acid; 3-[(1S)-1-(dimethyl...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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5.68E+3n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202497
PNG
(CHEMBL3982229)
Show SMILES CC(CC(=O)Nc1nnc(s1)-c1ccccc1)CC(C)(C)C
Show InChI InChI=1S/C17H23N3OS/c1-12(11-17(2,3)4)10-14(21)18-16-20-19-15(22-16)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,18,20,21)
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7.60E+3n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50202488
PNG
(CHEMBL3979735)
Show SMILES CC(CC(=O)Nc1nnc(s1)-c1ccc(C)cc1)CC(C)(C)C
Show InChI InChI=1S/C18H25N3OS/c1-12-6-8-14(9-7-12)16-20-21-17(23-16)19-15(22)10-13(2)11-18(3,4)5/h6-9,13H,10-11H2,1-5H3,(H,19,21,22)
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8.36E+3n/an/an/an/an/an/an/an/a



University Institute of Pharmaceutical Sciences

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of albino mouse brain AChE using acetylthiocholine iodide as substrate measured up to 2 mins by Ellmans method


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50377920
PNG
(CHEMBL540657)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cn(CCNc3c4CCCCc4nc4ccccc34)nn1)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1
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8.90E+3n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


J Med Chem 51: 3154-70 (2008)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152516
PNG
(N-(4-(2-oxo-2-(4-(pyridin-2-yl)piperazin-1-yl)etho...)
Show SMILES CC(=O)Nc1ccc(OCC(=O)N2CCN(CC2)c2ccccn2)cc1
Show InChI InChI=1S/C19H22N4O3/c1-15(24)21-16-5-7-17(8-6-16)26-14-19(25)23-12-10-22(11-13-23)18-4-2-3-9-20-18/h2-9H,10-14H2,1H3,(H,21,24)
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8.95E+3n/a 5.11E+4n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152525
PNG
(N-(4-(3-(4-(pyrimidin-2-yl)piperazin-1-yl)propoxy)...)
Show SMILES CC(=O)Nc1ccc(OCCCN2CCN(CC2)c2ncccn2)cc1
Show InChI InChI=1S/C19H25N5O2/c1-16(25)22-17-4-6-18(7-5-17)26-15-3-10-23-11-13-24(14-12-23)19-20-8-2-9-21-19/h2,4-9H,3,10-15H2,1H3,(H,22,25)
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9.04E+3n/a 2.75E+4n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM12342
PNG
(2H-chromen-2-one | CHEMBL6466 | Coumarin)
Show SMILES O=c1ccc2ccccc2o1
Show InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
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9.30E+3n/an/an/an/an/an/an/an/a



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152523
PNG
(N-(4-(3-(4-(3-chlorophenyl)piperazin-1-yl)propoxy)...)
Show SMILES CC(=O)Nc1ccc(OCCCN2CCN(CC2)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C21H26ClN3O2/c1-17(26)23-19-6-8-21(9-7-19)27-15-3-10-24-11-13-25(14-12-24)20-5-2-4-18(22)16-20/h2,4-9,16H,3,10-15H2,1H3,(H,23,26)
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9.90E+3n/a 1.03E+4n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152512
PNG
(N-[4-{2-(4-ethylpiperazin-1-yl)-2-oxoethoxy}phenyl...)
Show SMILES CCN1CCN(CC1)C(=O)COc1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C16H23N3O3/c1-3-18-8-10-19(11-9-18)16(21)12-22-15-6-4-14(5-7-15)17-13(2)20/h4-7H,3,8-12H2,1-2H3,(H,17,20)
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1.58E+4n/a 5.73E+4n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152518
PNG
(N-(4-(2-(4-(furan-2-carbonyl)piperazin-1-yl)-2-oxo...)
Show SMILES CC(=O)Nc1ccc(OCC(=O)N2CCN(CC2)C(=O)c2ccco2)cc1
Show InChI InChI=1S/C19H21N3O5/c1-14(23)20-15-4-6-16(7-5-15)27-13-18(24)21-8-10-22(11-9-21)19(25)17-3-2-12-26-17/h2-7,12H,8-11,13H2,1H3,(H,20,23)
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1.95E+4n/a 1.07E+4n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152517
PNG
(N-(4-(2-oxo-2-(4-(pyrimidin-2-yl)piperazin-1-yl)et...)
Show SMILES CC(=O)Nc1ccc(OCC(=O)N2CCN(CC2)c2ncccn2)cc1
Show InChI InChI=1S/C18H21N5O3/c1-14(24)21-15-3-5-16(6-4-15)26-13-17(25)22-9-11-23(12-10-22)18-19-7-2-8-20-18/h2-8H,9-13H2,1H3,(H,21,24)
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3.48E+4n/a 1.56E+4n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152513
PNG
(N-[4-{2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy}pheny...)
Show SMILES CC(=O)Nc1ccc(OCC(=O)N2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C20H23N3O3/c1-16(24)21-17-7-9-19(10-8-17)26-15-20(25)23-13-11-22(12-14-23)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,21,24)
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4.37E+4n/a 1.66E+3n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152514
PNG
(N-(4-(2-(4-(2-fluorophenyl)piperazin-1-yl)-2-oxoet...)
Show SMILES CC(=O)Nc1ccc(OCC(=O)N2CCN(CC2)c2ccccc2F)cc1
Show InChI InChI=1S/C20H22FN3O3/c1-15(25)22-16-6-8-17(9-7-16)27-14-20(26)24-12-10-23(11-13-24)19-5-3-2-4-18(19)21/h2-9H,10-14H2,1H3,(H,22,25)
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4.68E+4n/a 3.02E+4n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50004656
PNG
((2-Carbamoyloxy-ethyl)-trimethyl-ammonium | (2-Car...)
Show SMILES C[N+](C)(C)CCOC(N)=O
Show InChI InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1
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6.60E+4n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity by displacing [3H]oxotremorine from mouse cerebral cortex tissue.


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50217963
PNG
(CHEMBL39854)
Show SMILES CCOP(F)(=O)CCC(=O)NCCNS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34
Show InChI InChI=1S/C23H24FN2O5PS/c1-2-31-32(24,28)15-12-21(27)25-13-14-26-33(29,30)20-11-9-18-7-6-16-4-3-5-17-8-10-19(20)23(18)22(16)17/h3-11,26H,2,12-15H2,1H3,(H,25,27)
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1.00E+5n/an/an/an/an/an/an/an/a



Department of Chemistry, The University of Montana, Missoula 59812, USA.

Curated by ChEMBL


Assay Description
Inhibitory constant against wild type Acetylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50217962
PNG
(CHEMBL39800)
Show SMILES CCOP(F)(=O)CCC(=O)NCCCNS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34
Show InChI InChI=1S/C24H26FN2O5PS/c1-2-32-33(25,29)16-13-22(28)26-14-4-15-27-34(30,31)21-12-10-19-8-7-17-5-3-6-18-9-11-20(21)24(19)23(17)18/h3,5-12,27H,2,4,13-16H2,1H3,(H,26,28)
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1.00E+5n/an/an/an/an/an/an/an/a



Department of Chemistry, The University of Montana, Missoula 59812, USA.

Curated by ChEMBL


Assay Description
Inhibitory constant against wild type Acetylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM152519
PNG
(N-(4-(3-(4-ethylpiperazin-1-yl)propoxy)phenyl)acet...)
Show SMILES CCN1CCN(CCCOc2ccc(NC(C)=O)cc2)CC1
Show InChI InChI=1S/C17H27N3O2/c1-3-19-10-12-20(13-11-19)9-4-14-22-17-7-5-16(6-8-17)18-15(2)21/h5-8H,3-4,9-14H2,1-2H3,(H,18,21)
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1.17E+5n/a 7.98E+4n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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1.31E+5n/a 5.34E+3n/an/an/an/an/an/a



Panjab University



Assay Description
An aliquot of diluted solution at five different concentration (1, 5, 10,15 and 25 l) levels was mixed with phosphate buffer (pH 8.0, 3.0 ml), 100 ...


Bioorg Chem 60: 64-73 (2015)

More data for this
Ligand-Target Pair