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Compile Data Set for Download or QSAR

Found 848 hits of ki data for polymerid = 1043,1045,1064,236,3619,50006985   
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


(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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
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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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


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



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


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


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



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


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


(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


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


(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)

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


(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


Citation and Details
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


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))
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


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



University of South Carolina

Curated by ChEMBL


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


J Med Chem 35: 1102-8 (1992)

More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
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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))
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


(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 -12.3 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 ...


Citation and Details
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


Citation and Details
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


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


(Homo sapiens (human))
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
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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))
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


(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


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))
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))
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))
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))
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


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



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


Citation and Details
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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1.30n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


Citation and Details
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


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))
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))
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))
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))
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
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