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Compile Data Set for Download or QSAR

Found 66 hits of ki data for polymerid = 1064   
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


(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.


J Med Chem 35: 1102-8 (1992)


Article DOI: 10.1021/jm00084a015
BindingDB Entry DOI: 10.7270/Q28K79QR
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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0.410n/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)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
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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0.700n/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]oxotremorine from mouse cerebral cortex tissue.


J Med Chem 35: 1102-8 (1992)


Article DOI: 10.1021/jm00084a015
BindingDB Entry DOI: 10.7270/Q28K79QR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481597
PNG
(CHEMBL611462)
Show SMILES COP(F)(=O)CCCCn1cc(CNS(=O)(=O)c2ccc(C3=c4cc5CCC[N+]6=c5c(CCC6)c4Oc4c5CCCN6CCCc(cc34)c56)c(c2)S([O-])(=O)=O)nn1
Show InChI InChI=1S/C39H44FN6O8PS2/c1-53-55(40,47)19-3-2-18-46-24-27(42-43-46)23-41-56(48,49)28-12-13-29(34(22-28)57(50,51)52)35-32-20-25-8-4-14-44-16-6-10-30(36(25)44)38(32)54-39-31-11-7-17-45-15-5-9-26(37(31)45)21-33(35)39/h12-13,20-22,24,41H,2-11,14-19,23H2,1H3
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1n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481600
PNG
(CHEMBL596625)
Show SMILES COP(F)(=O)CCCn1cc(CNS(=O)(=O)c2cccc3c(cccc23)N(C)C)nn1
Show InChI InChI=1S/C19H25FN5O4PS/c1-24(2)18-9-4-8-17-16(18)7-5-10-19(17)31(27,28)21-13-15-14-25(23-22-15)11-6-12-30(20,26)29-3/h4-5,7-10,14,21H,6,11-13H2,1-3H3
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1n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481588
PNG
(CHEMBL611461)
Show SMILES COP(F)(=O)CCCn1cc(CNS(=O)(=O)c2ccc(C3=c4cc5CCC[N+]6=c5c(CCC6)c4Oc4c5CCCN6CCCc(cc34)c56)c(c2)S([O-])(=O)=O)nn1
Show InChI InChI=1S/C38H42FN6O8PS2/c1-52-54(39,46)18-6-17-45-23-26(41-42-45)22-40-55(47,48)27-11-12-28(33(21-27)56(49,50)51)34-31-19-24-7-2-13-43-15-4-9-29(35(24)43)37(31)53-38-30-10-5-16-44-14-3-8-25(36(30)44)20-32(34)38/h11-12,19-21,23,40H,2-10,13-18,22H2,1H3
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1n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481589
PNG
(CHEMBL611463)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCc3cn(CCCP(F)(=O)OC)nn3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C34H42FN6O8PS2/c1-6-39(7-2)25-11-14-28-31(19-25)49-32-20-26(40(8-3)9-4)12-15-29(32)34(28)30-16-13-27(21-33(30)52(45,46)47)51(43,44)36-22-24-23-41(38-37-24)17-10-18-50(35,42)48-5/h11-16,19-21,23,36H,6-10,17-18,22H2,1-5H3
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1n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481599
PNG
(CHEMBL591680 | Methyl 4-Azidobutylphosphonofluorid...)
Show SMILES COP(F)(=O)CCCCN=[N+]=[N-]
Show InChI InChI=1S/C5H11FN3O2P/c1-11-12(6,10)5-3-2-4-8-9-7/h2-5H2,1H3
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1n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481598
PNG
(CHEMBL611464)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCc3cn(CCCCP(F)(=O)OC)nn3)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C35H44FN6O8PS2/c1-6-40(7-2)26-12-15-29-32(20-26)50-33-21-27(41(8-3)9-4)13-16-30(33)35(29)31-17-14-28(22-34(31)53(46,47)48)52(44,45)37-23-25-24-42(39-38-25)18-10-11-19-51(36,43)49-5/h12-17,20-22,24,37H,6-11,18-19,23H2,1-5H3
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1n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481590
PNG
(CHEMBL601942 | Methyl 3-Azidopropylphosphonofluori...)
Show SMILES COP(F)(=O)CCCN=[N+]=[N-]
Show InChI InChI=1S/C4H9FN3O2P/c1-10-11(5,9)4-2-3-7-8-6/h2-4H2,1H3
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1.30n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481594
PNG
(CHEMBL596882)
Show SMILES CCN(CC)c1ccc2oc(=O)c(cc2c1)C(=O)NCc1cn(CCCCP(F)(=O)OC)nn1
Show InChI InChI=1S/C22H29FN5O5P/c1-4-27(5-2)18-8-9-20-16(12-18)13-19(22(30)33-20)21(29)24-14-17-15-28(26-25-17)10-6-7-11-34(23,31)32-3/h8-9,12-13,15H,4-7,10-11,14H2,1-3H3,(H,24,29)
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1.40n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

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.


J Med Chem 35: 1102-8 (1992)


Article DOI: 10.1021/jm00084a015
BindingDB Entry DOI: 10.7270/Q28K79QR
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481591
PNG
(CHEMBL599491)
Show SMILES COP(F)(=O)CCCCn1cc(CNS(=O)(=O)c2cccc3c(cccc23)N(C)C)nn1
Show InChI InChI=1S/C20H27FN5O4PS/c1-25(2)19-10-6-9-18-17(19)8-7-11-20(18)32(28,29)22-14-16-15-26(24-23-16)12-4-5-13-31(21,27)30-3/h6-11,15,22H,4-5,12-14H2,1-3H3
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1.90n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481602
PNG
(CHEMBL596881)
Show SMILES CCN(CC)c1ccc2oc(=O)c(cc2c1)C(=O)NCc1cn(CCCP(F)(=O)OC)nn1
Show InChI InChI=1S/C21H27FN5O5P/c1-4-26(5-2)17-7-8-19-15(11-17)12-18(21(29)32-19)20(28)23-13-16-14-27(25-24-16)9-6-10-33(22,30)31-3/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3,(H,23,28)
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2.10n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481596
PNG
(CHEMBL597496)
Show SMILES COc1ccc2oc(=O)c(cc2c1)C(=O)NCc1cn(CCCCP(F)(=O)OC)nn1
Show InChI InChI=1S/C19H22FN4O6P/c1-28-15-5-6-17-13(9-15)10-16(19(26)30-17)18(25)21-11-14-12-24(23-22-14)7-3-4-8-31(20,27)29-2/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,21,25)
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3.5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481593
PNG
(CHEMBL597280)
Show SMILES COP(F)(=O)CCCn1cc(CNS(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)nn1
Show InChI InChI=1S/C23H22FN4O4PS/c1-32-33(24,29)13-3-12-28-15-19(26-27-28)14-25-34(30,31)21-11-9-18-7-6-16-4-2-5-17-8-10-20(21)23(18)22(16)17/h2,4-11,15,25H,3,12-14H2,1H3
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4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50240416
PNG
(CHEMBL23838 | O,O-diethyl O-p-nitrophenyl phosphat...)
Show SMILES CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
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4n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481595
PNG
(CHEMBL597694)
Show SMILES COc1ccc2oc(=O)c(cc2c1)C(=O)NCc1cn(CCCP(F)(=O)OC)nn1
Show InChI InChI=1S/C18H20FN4O6P/c1-27-14-4-5-16-12(8-14)9-15(18(25)29-16)17(24)20-10-13-11-23(22-21-13)6-3-7-30(19,26)28-2/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,20,24)
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6.5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481601
PNG
(CHEMBL599696)
Show SMILES COP(F)(=O)CCCCn1cc(CNS(=O)(=O)c2ccc(cc2)\N=N\c2ccc(cc2)N(C)C)nn1
Show InChI InChI=1S/C22H29FN7O4PS/c1-29(2)21-10-6-18(7-11-21)25-26-19-8-12-22(13-9-19)36(32,33)24-16-20-17-30(28-27-20)14-4-5-15-35(23,31)34-3/h6-13,17,24H,4-5,14-16H2,1-3H3/b26-25+
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6.5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50481592
PNG
(CHEMBL599492)
Show SMILES COP(F)(=O)CCCn1cc(CNS(=O)(=O)c2ccc(cc2)\N=N\c2ccc(cc2)N(C)C)nn1
Show InChI InChI=1S/C21H27FN7O4PS/c1-28(2)20-9-5-17(6-10-20)24-25-18-7-11-21(12-8-18)35(31,32)23-15-19-16-29(27-26-19)13-4-14-34(22,30)33-3/h5-12,16,23H,4,13-15H2,1-3H3/b25-24+
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7.5n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE


Bioorg Med Chem Lett 20: 1194-7 (2010)

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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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.


J Med Chem 35: 1102-8 (1992)


Article DOI: 10.1021/jm00084a015
BindingDB Entry DOI: 10.7270/Q28K79QR
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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8.90n/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)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
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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18 -44.2n/an/an/an/an/a7.025



Mayo Clinic



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)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
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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250 -37.7n/an/an/an/an/a7.025



Mayo Clinic



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)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
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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310 -37.1n/an/an/an/an/a7.025



Mayo Clinic



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)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
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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460 -36.2n/an/an/an/an/a7.025



Mayo Clinic



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)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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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1.30E+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)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
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]methylscopolamine [3H]NMS from mouse cerebral cortex tissue.


J Med Chem 35: 1102-8 (1992)


Article DOI: 10.1021/jm00084a015
BindingDB Entry DOI: 10.7270/Q28K79QR
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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2.23E+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)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/a8.0n/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)


Article DOI: 10.1016/j.bioorg.2015.04.004
BindingDB Entry DOI: 10.7270/Q25B016Q
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/a8.0n/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)


Article DOI: 10.1016/j.bioorg.2015.04.004
BindingDB Entry DOI: 10.7270/Q25B016Q
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/a8.0n/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)


Article DOI: 10.1016/j.bioorg.2015.04.004
BindingDB Entry DOI: 10.7270/Q25B016Q
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
More data for this
Ligand-Target Pair
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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3.50E+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)


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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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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PubMed
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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/a8.0n/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)


Article DOI: 10.1016/j.bioorg.2015.04.004
BindingDB Entry DOI: 10.7270/Q25B016Q
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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/a8.0n/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)


Article DOI: 10.1016/j.bioorg.2015.04.004
BindingDB Entry DOI: 10.7270/Q25B016Q
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
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


Eur J Med Chem 122: 557-573 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.046
BindingDB Entry DOI: 10.7270/Q23X88NQ
More data for this
Ligand-Target Pair
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