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Compile Data Set for Download or QSAR

Found 195 hits of ki data for polymerid = 1043,1045,1064,236   
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...)
BDBM50281126
PNG
(1-(3-tert-Butyl-phenyl)-2,2,2-trifluoro-ethanone |...)
Show SMILES CC(C)(C)c1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C12H13F3O/c1-11(2,3)9-6-4-5-8(7-9)10(16)12(13,14)15/h4-7H,1-3H3
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0.00370n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Acetylcholinesterase (AChE) from Torpedo californica


Bioorg Med Chem Lett 3: 2619-2622 (1993)


Article DOI: 10.1016/S0960-894X(01)80727-7
BindingDB Entry DOI: 10.7270/Q2VX0GF9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50281127
PNG
(2,2,2-Trifluoro-1-(3-isopropyl-phenyl)-ethanone | ...)
Show SMILES CC(C)c1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H11F3O/c1-7(2)8-4-3-5-9(6-8)10(15)11(12,13)14/h3-7H,1-2H3
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0.00850n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Acetylcholinesterase (AChE) from Torpedo californica


Bioorg Med Chem Lett 3: 2619-2622 (1993)


Article DOI: 10.1016/S0960-894X(01)80727-7
BindingDB Entry DOI: 10.7270/Q2VX0GF9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50271556
PNG
(CHEMBL525622 | N,N,N-trimethyl-3-(2,2,2-trifluoroa...)
Show SMILES C[N+](C)(C)c1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H13F3NO/c1-15(2,3)9-6-4-5-8(7-9)10(16)11(12,13)14/h4-7H,1-3H3/q+1
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0.0150n/an/an/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


(Bos taurus (bovine))
BDBM8965
PNG
(CHEMBL338755 | Tacrine Dimer 4a | methylbis[3-(1,2...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H41N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,36)(H,35,37)
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0.0600n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of fetal Bovine serum AChE


J Med Chem 46: 1-4 (2002)


Article DOI: 10.1021/jm0255668
BindingDB Entry DOI: 10.7270/Q2GF0V7X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
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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0.0770n/an/an/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...)
BDBM50369748
PNG
(CHEMBL208599)
Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1
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0.130n/an/an/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


(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


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50281124
PNG
(1-(3-Ethyl-phenyl)-2,2,2-trifluoro-ethanone | CHEM...)
Show SMILES CCc1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C10H9F3O/c1-2-7-4-3-5-8(6-7)9(14)10(11,12)13/h3-6H,2H2,1H3
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0.390n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Acetylcholinesterase (AChE) from Torpedo californica


Bioorg Med Chem Lett 3: 2619-2622 (1993)


Article DOI: 10.1016/S0960-894X(01)80727-7
BindingDB Entry DOI: 10.7270/Q2VX0GF9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50281123
PNG
(2,2,2-Trifluoro-1-(3-trifluoromethyl-phenyl)-ethan...)
Show SMILES FC(F)(F)C(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C9H4F6O/c10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15/h1-4H
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0.390n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Acetylcholinesterase (AChE) from Torpedo californica


Bioorg Med Chem Lett 3: 2619-2622 (1993)


Article DOI: 10.1016/S0960-894X(01)80727-7
BindingDB Entry DOI: 10.7270/Q2VX0GF9
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


(Tetronarce californica (Pacific electric ray) (Tor...)
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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0.720n/an/an/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...)
BDBM10439
PNG
((5S)-5-[(10-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...)
Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12
Show InChI InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1
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0.800 -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...)
BDBM10439
PNG
((5S)-5-[(10-{[(5S)-2-oxo-1,2,5,6,7,8-hexahydroquin...)
Show SMILES O=c1ccc2[C@H](CCCc2[nH]1)NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc12
Show InChI InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1
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0.800n/an/an/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


(Bos taurus (bovine))
BDBM10516
PNG
(6,8-dichloro-1,2,3,4-tetrahydroacridin-9-amine | C...)
Show SMILES Nc1c2CCCCc2nc2cc(Cl)cc(Cl)c12
Show InChI InChI=1S/C13H12Cl2N2/c14-7-5-9(15)12-11(6-7)17-10-4-2-1-3-8(10)13(12)16/h5-6H,1-4H2,(H2,16,17)
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1n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of fetal Bovine serum AChE


J Med Chem 46: 1-4 (2002)


Article DOI: 10.1021/jm0255668
BindingDB Entry DOI: 10.7270/Q2GF0V7X
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))
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))
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))
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))
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))
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 and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM50490821
PNG
(2-Fluoroethyl 4-Nitrophenyl Ethylphosphonate | CHE...)
Show SMILES CCP(=O)(OCCF)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H13FNO5P/c1-2-18(15,16-8-7-11)17-10-5-3-9(4-6-10)12(13)14/h3-6H,2,7-8H2,1H3
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1.20n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE by concentration-dependent inhibition assay


Bioorg Med Chem Lett 23: 2048-51 (2013)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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1.30n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of fetal bovine serum 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))
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


(Bos taurus (bovine))
BDBM8963
PNG
(CHEMBL32823 | Homodimeric Tacrine Analog 3b | N-[7...)
Show SMILES C(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)
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1.30n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of fetal Bovine serum AChE


J Med Chem 46: 1-4 (2002)


Article DOI: 10.1021/jm0255668
BindingDB Entry DOI: 10.7270/Q2GF0V7X
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 and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
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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1.60n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE by concentration-dependent inhibition assay


Bioorg Med Chem Lett 23: 2048-51 (2013)

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


(Tetronarce californica (Pacific electric ray) (Tor...)
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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2n/an/an/an/an/an/an/an/a



University of Pardubice

Curated by ChEMBL


Assay Description
Pseudo-irreversible inhibition of Torpedo californica AChE using acetylthiocholine as substrate by cornish bowden plot analysis


Bioorg Med Chem 24: 1560-72 (2016)


Article DOI: 10.1016/j.bmc.2016.02.033
BindingDB Entry DOI: 10.7270/Q2XW4MPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
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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2n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE assessed as carbamylation


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))
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


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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2.10n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Torpedo californica AChE using ATCh as substrate preincubated for 90 mins followed by substrate addition by potentiometr...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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2.20n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of Torpedo californica AChE using ATCh as substrate preincubated for 90 mins followed by substrate addition by potentiometric ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50281125
PNG
(2,2,2-Trifluoro-1-m-tolyl-ethanone | CHEMBL86868)
Show SMILES Cc1cccc(c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C9H7F3O/c1-6-3-2-4-7(5-6)8(13)9(10,11)12/h2-5H,1H3
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the ability to inhibit Acetylcholinesterase (AChE) from Torpedo californica


Bioorg Med Chem Lett 3: 2619-2622 (1993)


Article DOI: 10.1016/S0960-894X(01)80727-7
BindingDB Entry DOI: 10.7270/Q2VX0GF9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
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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2.90n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of fetal Bovine serum AChE


J Med Chem 46: 1-4 (2002)


Article DOI: 10.1021/jm0255668
BindingDB Entry DOI: 10.7270/Q2GF0V7X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50037187
PNG
((2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimeth...)
Show SMILES COc1cc2C[C@@H](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/t20-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity tested against acetylcholinesterase in Torpedo californica


J Med Chem 47: 2839-52 (2004)


Article DOI: 10.1021/jm031032a
BindingDB Entry DOI: 10.7270/Q2P84CN5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50422179
PNG
(CHEMBL2093912)
Show SMILES COc1cc2C[C@H](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/t20-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Eisai Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)


J Med Chem 39: 4460-70 (1996)


Article DOI: 10.1021/jm950596e
BindingDB Entry DOI: 10.7270/Q2HD7WB9
More data for this
Ligand-Target Pair
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
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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3.40n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE by time-dependent inhibition assay


Bioorg Med Chem Lett 23: 2048-51 (2013)

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


(Bos taurus (bovine))
BDBM50122492
PNG
(CHEMBL131386 | N-[3-(6,8-Dichloro-1,2,3,4-tetrahyd...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2cc(Cl)cc(Cl)c12
Show InChI InChI=1S/C33H39Cl2N5/c1-40(18-8-16-36-32-23-10-2-5-13-27(23)38-28-14-6-3-11-24(28)32)19-9-17-37-33-25-12-4-7-15-29(25)39-30-21-22(34)20-26(35)31(30)33/h2,5,10,13,20-21H,3-4,6-9,11-12,14-19H2,1H3,(H,36,38)(H,37,39)
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3.70n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of fetal Bovine serum AChE


J Med Chem 46: 1-4 (2002)


Article DOI: 10.1021/jm0255668
BindingDB Entry DOI: 10.7270/Q2GF0V7X
More data for this
Ligand-Target Pair
Acetylcholinesterase and butyrylcholinesterase (AChE and BChE)


(Rattus norvegicus (rat))
BDBM50490821
PNG
(2-Fluoroethyl 4-Nitrophenyl Ethylphosphonate | CHE...)
Show SMILES CCP(=O)(OCCF)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H13FNO5P/c1-2-18(15,16-8-7-11)17-10-5-3-9(4-6-10)12(13)14/h3-6H,2,7-8H2,1H3
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3.80n/an/an/an/an/an/an/an/a



The University of Montana

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE by time-dependent inhibition assay


Bioorg Med Chem Lett 23: 2048-51 (2013)

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


(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
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...)
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
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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4.5n/an/an/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...)
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
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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4.5n/an/an/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


(Bos taurus (bovine))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2
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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5.90n/an/an/an/an/an/an/an/a



Georgetown University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity towards Acetylcholinesterase from fetal bovine serum


Bioorg Med Chem Lett 10: 2467-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00494-7
BindingDB Entry DOI: 10.7270/Q2R211X1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50342601
PNG
(CHEMBL1255901 | Huperzine A)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@]1(N)CC(C)=C2
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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5.90n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Dissociation constant for the inhibition of fetal bovine serum acetylcholinesterase was determined..


Bioorg Med Chem Lett 6: 259-262 (1996)


Article DOI: 10.1016/0960-894X(96)00012-1
BindingDB Entry DOI: 10.7270/Q2R49R8X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM10519
PNG
(CHEMBL51350 | N-{7-[(6,8-dichloro-1,2,3,4-tetrahyd...)
Show SMILES Clc1cc(Cl)c2c(NCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C33H38Cl2N4/c34-22-20-26(35)31-30(21-22)39-29-17-9-6-14-25(29)33(31)37-19-11-3-1-2-10-18-36-32-23-12-4-7-15-27(23)38-28-16-8-5-13-24(28)32/h4,7,12,15,20-21H,1-3,5-6,8-11,13-14,16-19H2,(H,36,38)(H,37,39)
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6n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of fetal Bovine serum AChE


J Med Chem 46: 1-4 (2002)


Article DOI: 10.1021/jm0255668
BindingDB Entry DOI: 10.7270/Q2GF0V7X
More data for this
Ligand-Target Pair
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