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Compile Data Set for Download or QSAR

Found 727 hits of ki data for polymerid = 3619   
Target
(Institution)
LigandTarget
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


(Homo sapiens (human))
BDBM50271367
PNG
(CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...)
Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)
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Article
0.0100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human acetylcholine esterase


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


(Homo sapiens (human))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(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)
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PubMed
0.0260 -14.4n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


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


(Homo sapiens (human))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(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)
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PubMed
0.0260n/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...


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


(Homo sapiens (human))
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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0.0260n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibitory activity against human AChE


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


(Homo sapiens (human))
BDBM50200340
PNG
((+/-)-huprine Y-HCl | (+/-)-huprineY hydrochloride...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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0.0330n/an/an/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human AChE


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


(Homo sapiens (human))
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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0.0600 -13.9n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


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


(Homo sapiens (human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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0.100n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition constant determined against Acetylcholinesterase (AChE) receptor.


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


(Homo sapiens (human))
BDBM50064505
PNG
(CHEMBL2288464)
Show SMILES CN(C)C(=O)Oc1cc(C)on1
Show InChI InChI=1S/C7H10N2O3/c1-5-4-6(8-12-5)11-7(10)9(2)3/h4H,1-3H3
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0.118n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


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


(Homo sapiens (human))
BDBM50262988
PNG
(CHEMBL1200541 | N-(2-chlorobenzyl)-2-(2-(2-((2-chl...)
Show SMILES CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
Show InChI InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
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0.120n/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...


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


(Homo sapiens (human))
BDBM50027340
PNG
(FENAMIPHOS)
Show SMILES CCOP(O)(=O)N(C(C)C)c1ccc(SC)c(C)c1
Show InChI InChI=1/C13H22NO3PS/c1-6-17-18(15,16)14(10(2)3)12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,15,16)
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0.200n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human AChE


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


(Homo sapiens (human))
BDBM50005192
PNG
(CHEMBL3099497)
Show SMILES Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H43N5/c35-28-18-13-17-27-33(26-16-7-10-21-31(26)39-34(27)28)37-23-12-4-2-1-3-11-22-36-32-24-14-5-8-19-29(24)38-30-20-9-6-15-25(30)32/h5,8,13-14,17-19H,1-4,6-7,9-12,15-16,20-23,35H2,(H,36,38)(H,37,39)
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0.230n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human acetylcholine esterase


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


(Homo sapiens (human))
BDBM50389383
PNG
(CHEMBL2064464)
Show SMILES CN(CCC(=O)N1CCN(CCNc2c3CCCCc3nc3ccccc23)CC1)C1CCCCC1
Show InChI InChI=1S/C29H43N5O/c1-32(23-9-3-2-4-10-23)17-15-28(35)34-21-19-33(20-22-34)18-16-30-29-24-11-5-7-13-26(24)31-27-14-8-6-12-25(27)29/h5,7,11,13,23H,2-4,6,8-10,12,14-22H2,1H3,(H,30,31)
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0.318n/an/an/an/an/an/an/an/a



P. J. Safarik University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex using acetylthiocholine substrate prein...


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


(Homo sapiens (human))
BDBM50389383
PNG
(CHEMBL2064464)
Show SMILES CN(CCC(=O)N1CCN(CCNc2c3CCCCc3nc3ccccc23)CC1)C1CCCCC1
Show InChI InChI=1S/C29H43N5O/c1-32(23-9-3-2-4-10-23)17-15-28(35)34-21-19-33(20-22-34)18-16-30-29-24-11-5-7-13-26(24)31-27-14-8-6-12-25(27)29/h5,7,11,13,23H,2-4,6,8-10,12,14-22H2,1H3,(H,30,31)
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0.380n/an/an/an/an/an/an/an/a



P. J. Safarik University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine substrate preincubated fo...


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


(Homo sapiens (human))
BDBM50064604
PNG
(CHEMBL3401237)
Show SMILES CN(C)C(=O)Oc1cc(CC(C)(C)C)on1
Show InChI InChI=1S/C11H18N2O3/c1-11(2,3)7-8-6-9(12-16-8)15-10(14)13(4)5/h6H,7H2,1-5H3
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0.440n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


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


(Homo sapiens (human))
BDBM50161477
PNG
(CHEMBL3785269)
Show SMILES COc1cccc2CC(CCc12)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C18H20N2O3S/c1-19(2)13-14-23-18-10-6-9-17-16(18)11-12-20(17)24(21,22)15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3
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0.450n/an/an/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Bur...


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM8968
PNG
(2-{bis[3-(1,2,3,4-tetrahydroacridin-9-ylamino)prop...)
Show SMILES OCCN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H43N5O/c40-24-23-39(21-9-19-35-33-25-11-1-5-15-29(25)37-30-16-6-2-12-26(30)33)22-10-20-36-34-27-13-3-7-17-31(27)38-32-18-8-4-14-28(32)34/h1,3,5,7,11,13,15,17,40H,2,4,6,8-10,12,14,16,18-24H2,(H,35,37)(H,36,38)
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0.650 -12.5n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


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


(Homo sapiens (human))
BDBM50161487
PNG
(CHEMBL3786516)
Show SMILES COc1ccc2CC(CCc2c1)NC(=O)N(C)C
Show InChI InChI=1S/C16H16N2O3S/c17-9-11-21-14-7-6-13-8-10-18(16(13)12-14)22(19,20)15-4-2-1-3-5-15/h1-8,10,12H,9,11,17H2
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0.670n/an/an/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Bur...


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
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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0.720n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-inhibitor complex by Lineweaver-Burk d...


J Med Chem 59: 114-31 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50161485
PNG
(CHEMBL3786719)
Show SMILES CN(C)S(=O)(=O)NC1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C21H24N2O4S/c24-28(25,18-5-2-1-3-6-18)23-13-9-19-20(23)7-4-8-21(19)27-16-12-22-17-10-14-26-15-11-17/h1-9,13,17,22H,10-12,14-16H2
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0.720n/an/an/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Bur...


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50005193
PNG
(CHEMBL3099496)
Show SMILES [O-][N+](=O)c1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12
Show InChI InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)
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0.780n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human acetylcholine esterase


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


(Homo sapiens (human))
BDBM50161479
PNG
(CHEMBL3786448)
Show SMILES COc1ccc2CCC(Cc2c1)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C23H22N2O3S/c26-29(27,20-10-5-2-6-11-20)25-16-14-21-22(25)12-7-13-23(21)28-17-15-24-18-19-8-3-1-4-9-19/h1-14,16,24H,15,17-18H2
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0.830n/an/an/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Bur...


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50161491
PNG
(CHEMBL3786651)
Show SMILES COc1cccc2C[C@H](CCc12)NC(=O)N(C)C
Show InChI InChI=1/C14H20N2O2/c1-16(2)14(17)15-11-7-8-12-10(9-11)5-4-6-13(12)18-3/h4-6,11H,7-9H2,1-3H3,(H,15,17)/t11-/s2
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0.980n/an/an/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Bur...


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
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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1 -12.3n/an/an/an/an/a8.025



Universita degli Studi di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


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


(Homo sapiens (human))
BDBM50351015
PNG
(CHEMBL1819176)
Show SMILES Clc1ccc2c(NCCCCCCCNc3c4Cc5ccccc5-c4nc4ccccc34)c3CCCCc3nc2c1
Show InChI InChI=1S/C36H37ClN4/c37-25-18-19-29-33(23-25)40-31-16-8-6-14-27(31)34(29)38-20-10-2-1-3-11-21-39-35-28-15-7-9-17-32(28)41-36-26-13-5-4-12-24(26)22-30(35)36/h4-5,7,9,12-13,15,17-19,23H,1-3,6,8,10-11,14,16,20-22H2,(H,38,40)(H,39,41)
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1n/an/an/an/an/an/an/an/a



Institut f£r Molekulare Physiologie

Curated by ChEMBL


Assay Description
Mixed-type inhibition of human AChE assessed as hydrolysis of acetylthiocholine by Lineweaver-Burk plot analysis


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


(Homo sapiens (human))
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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1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-substrate-inhibitor complex by Linewea...


J Med Chem 59: 114-31 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50161478
PNG
(CHEMBL3787223)
Show SMILES COc1ccc2CC(CCc2c1)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C22H26N2O3S/c25-28(26,19-9-4-3-5-10-19)24-16-13-20-21(24)11-8-12-22(20)27-18-17-23-14-6-1-2-7-15-23/h3-5,8-13,16H,1-2,6-7,14-15,17-18H2
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1.10n/an/an/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Bur...


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50161486
PNG
(CHEMBL3787502)
Show SMILES COc1ccc2CC[C@@H](Cc2c1)NC(=O)N(C)C
Show InChI InChI=1S/C19H22N2O3S/c1-15(2)20-12-14-24-19-10-6-9-18-17(19)11-13-21(18)25(22,23)16-7-4-3-5-8-16/h3-11,13,15,20H,12,14H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Bur...


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50161484
PNG
(CHEMBL3786442)
Show SMILES CN(C)S(=O)(=O)N[C@H]1CCc2cc(O)ccc2C1
Show InChI InChI=1/C12H18N2O3S/c1-14(2)18(16,17)13-11-5-3-10-8-12(15)6-4-9(10)7-11/h4,6,8,11,13,15H,3,5,7H2,1-2H3/t11-/s2
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1.20n/an/an/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Bur...


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50064479
PNG
(CHEMBL3401207)
Show SMILES CN(C)C(=O)n1oc(C)cc1=O
Show InChI InChI=1S/C7H10N2O3/c1-5-4-6(10)9(12-5)7(11)8(2)3/h4H,1-3H3
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1.20n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


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


(Homo sapiens (human))
BDBM50027342
PNG
(CHEMBL483105)
Show SMILES CCOP(C)(=O)SCCN(C(C)C)C(C)C
Show InChI InChI=1/C11H26NO2PS/c1-7-14-15(6,13)16-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3
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1.20n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human AChE


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


(Homo sapiens (human))
BDBM50161481
PNG
(CHEMBL3785391)
Show SMILES CN(C)C(=O)NC1CCc2cc(O)ccc2C1
Show InChI InChI=1S/C21H24N2O3S/c24-27(25,18-8-3-1-4-9-18)23-15-12-19-20(23)10-7-11-21(19)26-17-16-22-13-5-2-6-14-22/h1,3-4,7-12,15H,2,5-6,13-14,16-17H2
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1.30n/an/an/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Bur...


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50161483
PNG
(CHEMBL3786873)
Show SMILES CN(C)S(=O)(=O)NC1CCc2c(O)cccc2C1
Show InChI InChI=1S/C20H22N2O3S/c23-26(24,17-7-2-1-3-8-17)22-14-11-18-19(22)9-6-10-20(18)25-16-15-21-12-4-5-13-21/h1-3,6-11,14H,4-5,12-13,15-16H2
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1.30n/an/an/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Bur...


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
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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1.30 -12.1n/an/an/an/an/a8.025



Universita degli Studi di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


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


(Homo sapiens (human))
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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1.30 -12.1n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


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


(Homo sapiens (human))
BDBM50022772
PNG
(CHEMBL1025 | Diisopropoxyphosphoryl fluoride | Dii...)
Show SMILES CC(C)OP(F)(=O)OC(C)C
Show InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
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1.30n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human AChE


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


(Homo sapiens (human))
BDBM50389382
PNG
(CHEMBL2064465)
Show SMILES CCN(CCC(=O)N1CCN(CCNc2c3CCCCc3nc3ccccc23)CC1)C1CCCCC1
Show InChI InChI=1S/C30H45N5O/c1-2-34(24-10-4-3-5-11-24)18-16-29(36)35-22-20-33(21-23-35)19-17-31-30-25-12-6-8-14-27(25)32-28-15-9-7-13-26(28)30/h6,8,12,14,24H,2-5,7,9-11,13,15-23H2,1H3,(H,31,32)
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1.35n/an/an/an/an/an/an/an/a



P. J. Safarik University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex using acetylthiocholine substrate preincubated fo...


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


(Homo sapiens (human))
BDBM50158582
PNG
(3,8-Diamino-6-phenyl-5-(3-{3-[3-(1,2,3,4-tetrahydr...)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCNCCCNCCCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21
Show InChI InChI=1S/C41H47N7/c42-30-17-19-32-33-20-18-31(43)28-39(33)48(41(36(32)27-30)29-11-2-1-3-12-29)26-10-24-45-22-8-21-44-23-9-25-46-40-34-13-4-6-15-37(34)47-38-16-7-5-14-35(38)40/h1-4,6,11-13,15,17-20,27-28,43-45H,5,7-10,14,16,21-26,42H2,(H,46,47)/p+1
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1.49n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Competitive inhibition constant for Acetylcholinesterase


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


(Homo sapiens (human))
BDBM50379268
PNG
(CHEMBL3216556)
Show SMILES Cl.Cl.Cl.Cl.CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C37H42Cl2N4/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)12-14-30(33)37(35)41-16-8-4-2-3-7-15-40-36-28-9-5-6-10-31(28)42-32-21-26(38)11-13-29(32)36/h11-14,17,21-22,24-25H,2-10,15-16,18-20H2,1H3,(H,40,42)(H,41,43)/t24-,25+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AChE by Lineweaver-Burk plot analysis


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


(Homo sapiens (human))
BDBM50005188
PNG
(CHEMBL3099500)
Show SMILES CN(CCCCNc1c2CCCCc2nc2c(NC(=O)CNC(=O)CC[C@H](NC(=O)CNC(=O)OCc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)OCc3ccccc3)cccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C67H78N10O8/c1-77(40-20-38-69-62-49-27-11-14-31-53(49)72-54-32-15-12-28-50(54)62)39-18-17-37-68-63-51-29-13-16-33-55(51)75-64-52(63)30-19-34-56(64)73-60(79)42-70-59(78)36-35-57(74-61(80)43-71-67(83)85-45-48-25-9-4-10-26-48)65(81)76-58(41-46-21-5-2-6-22-46)66(82)84-44-47-23-7-3-8-24-47/h2-11,14,19,21-27,30-31,34,57-58H,12-13,15-18,20,28-29,32-33,35-45H2,1H3,(H,68,75)(H,69,72)(H,70,78)(H,71,83)(H,73,79)(H,74,80)(H,76,81)/t57-,58-/m0/s1
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1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human acetylcholine esterase


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


(Homo sapiens (human))
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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1.60n/an/an/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition constant determined against Acetylcholinesterase (AChE) receptor.


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


(Homo sapiens (human))
BDBM50161480
PNG
(CHEMBL3786937)
Show SMILES CN(C)C(=O)N[C@H]1CCc2c(O)cccc2C1
Show InChI InChI=1S/C24H24N2O4S/c1-29-21-7-5-6-19(16-21)18-25-13-15-30-22-11-10-20-12-14-26(24(20)17-22)31(27,28)23-8-3-2-4-9-23/h2-12,14,16-17,25H,13,15,18H2,1H3
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1.60n/an/an/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Bur...


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50064615
PNG
(CHEMBL3403722)
Show SMILES CCCC(C)c1cc(OC(=O)N2CCCC2)no1
Show InChI InChI=1/C13H20N2O3/c1-3-6-10(2)11-9-12(14-18-11)17-13(16)15-7-4-5-8-15/h9-10H,3-8H2,1-2H3
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1.60n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


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


(Homo sapiens (human))
BDBM8967
PNG
(N,N-Bis[3-[(1,2,3,4-tetrahydroacridin-9-yl)amino]p...)
Show SMILES C=CCN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H43N5/c1-2-23-40(24-11-21-36-34-26-13-3-7-17-30(26)38-31-18-8-4-14-27(31)34)25-12-22-37-35-28-15-5-9-19-32(28)39-33-20-10-6-16-29(33)35/h2-3,5,7,9,13,15,17,19H,1,4,6,8,10-12,14,16,18,20-25H2,(H,36,38)(H,37,39)
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1.60 -12.0n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


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


(Homo sapiens (human))
BDBM50064522
PNG
(CHEMBL3401235)
Show SMILES CC(C)Cc1cc(OC(=O)N(C)C)no1
Show InChI InChI=1S/C10H16N2O3/c1-7(2)5-8-6-9(11-15-8)14-10(13)12(3)4/h6-7H,5H2,1-4H3
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1.60n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


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


(Homo sapiens (human))
BDBM50064542
PNG
(CHEMBL3401236)
Show SMILES CCC(C)Cc1cc(OC(=O)N(C)C)no1
Show InChI InChI=1/C11H18N2O3/c1-5-8(2)6-9-7-10(12-16-9)15-11(14)13(3)4/h7-8H,5-6H2,1-4H3
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1.70n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


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


(Homo sapiens (human))
BDBM50161482
PNG
(CHEMBL3785207)
Show SMILES CN(C)C(=O)N[C@H]1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C18H20N2O3S/c1-2-19-12-14-23-18-10-6-9-17-16(18)11-13-20(17)24(21,22)15-7-4-3-5-8-15/h3-11,13,19H,2,12,14H2,1H3
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1.70n/an/an/an/an/an/an/an/a



Erzurum Technical University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Bur...


Bioorg Med Chem 24: 2318-29 (2016)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50089616
PNG
(4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-t...)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1
Show InChI InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1
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1.70n/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...


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


(Homo sapiens (human))
BDBM50064509
PNG
(CHEMBL3401229)
Show SMILES CN(C)C(=O)Oc1cc(on1)C1CCC1
Show InChI InChI=1S/C10H14N2O3/c1-12(2)10(13)14-9-6-8(15-11-9)7-4-3-5-7/h6-7H,3-5H2,1-2H3
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1.90n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


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


(Homo sapiens (human))
BDBM8964
PNG
(CHEMBL75274 | Homodimeric Tacrine Analog 3c | N-[8...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H42N4/c1(3-13-23-35-33-25-15-5-9-19-29(25)37-30-20-10-6-16-26(30)33)2-4-14-24-36-34-27-17-7-11-21-31(27)38-32-22-12-8-18-28(32)34/h5,7,9,11,15,17,19,21H,1-4,6,8,10,12-14,16,18,20,22-24H2,(H,35,37)(H,36,38)
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1.90 -11.9n/an/an/an/an/a8.025



Universita di Siena



Assay Description
Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...


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


(Homo sapiens (human))
BDBM50064605
PNG
(CHEMBL3401238)
Show SMILES CC(C)CCc1cc(OC(=O)N(C)C)no1
Show InChI InChI=1S/C11H18N2O3/c1-8(2)5-6-9-7-10(12-16-9)15-11(14)13(3)4/h7-8H,5-6H2,1-4H3
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1.90n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE


Citation and Details
More data for this
Ligand-Target Pair
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