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Compile Data Set for Download or QSAR

Found 166 hits with Last Name = 'pi?lar' and Initial = 'a'   
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
Cholinesterases


(Homo sapiens (Human))
BDBM50027375
PNG
(CHEMBL3338394)
Show SMILES COCCN(C[C@@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/s2
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2.70n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50247011
PNG
(CHEMBL4080419)
PDB
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11n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50027377
PNG
(CHEMBL3338395)
Show SMILES COCCN(C[C@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/s2
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27n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE at 50 nM by stopped flow apparatus method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
Cholinesterases


(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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163n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50247011
PNG
(CHEMBL4080419)
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603n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50247022
PNG
(CHEMBL4089230)
PDB
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n/an/a 1n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 2n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 3.40n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal MAO-A expressed in baculovirus-infected insect cells using p-tyramine as substrate preincubated for 15 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50246979
PNG
(CHEMBL4105611)
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n/an/a 4.90n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Mus musculus (mouse))
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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n/an/a 5.70n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
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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n/an/a 6n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
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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n/an/a 10n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 12n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE by Ellman method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50027375
PNG
(CHEMBL3338394)
Show SMILES COCCN(C[C@@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/s2
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n/an/a 13n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE by Ellman method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50247010
PNG
(CHEMBL4068039)
PDB
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n/an/a 18n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50027376
PNG
(CHEMBL3338391)
Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3
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n/an/a 21n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50027376
PNG
(CHEMBL3338391)
Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3
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n/an/a 21n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE by Ellman method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM50027376
PNG
(CHEMBL3338391)
Show SMILES COCCN(CC1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3
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n/an/a 21n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human BuChe


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 23n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChe using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 24n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES [H][C@@](C)(N(C)C)c1cccc(OC(=O)N(C)CC)c1
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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n/an/a 30n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE by Ellman method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50075595
PNG
(CHEMBL3415578)
Show SMILES Clc1cccc(CNCCCCCN2C(=O)c3ccccc3C2=O)c1
Show InChI InChI=1S/C20H21ClN2O2/c21-16-8-6-7-15(13-16)14-22-11-4-1-5-12-23-19(24)17-9-2-3-10-18(17)20(23)25/h2-3,6-10,13,22H,1,4-5,11-12,14H2
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n/an/a 34n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50246974
PNG
(CHEMBL4097939)
PDB
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n/an/a 38n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50075676
PNG
(CHEMBL3415563)
Show SMILES Fc1ccccc1CNCCCCCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C20H21FN2O2/c21-18-11-5-2-8-15(18)14-22-12-6-1-7-13-23-19(24)16-9-3-4-10-17(16)20(23)25/h2-5,8-11,22H,1,6-7,12-14H2
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n/an/a 41n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10960
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccc(cc3)C(C)C)ccc1N2C |r|
Show InChI InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21-,23+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE by Ellman method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50246977
PNG
(CHEMBL4077192)
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n/an/a 67n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50075679
PNG
(CHEMBL3415558)
Show SMILES O=C1N(CCCCCNCc2ccccc2)C(=O)c2ccccc12
Show InChI InChI=1S/C20H22N2O2/c23-19-17-11-5-6-12-18(17)20(24)22(19)14-8-2-7-13-21-15-16-9-3-1-4-10-16/h1,3-6,9-12,21H,2,7-8,13-15H2
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n/an/a 78n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50075597
PNG
(CHEMBL3415573)
Show SMILES Fc1ccc(CNCCCCCN2C(=O)c3ccccc3C2=O)c(F)c1
Show InChI InChI=1S/C20H20F2N2O2/c21-15-9-8-14(18(22)12-15)13-23-10-4-1-5-11-24-19(25)16-6-2-3-7-17(16)20(24)26/h2-3,6-9,12,23H,1,4-5,10-11,13H2
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n/an/a 100n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 106n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse AChE by Ellman method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50075666
PNG
(CHEMBL3415564)
Show SMILES Fc1ccccc1CNCCCCCCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H23FN2O2/c22-19-12-6-3-9-16(19)15-23-13-7-1-2-8-14-24-20(25)17-10-4-5-11-18(17)21(24)26/h3-6,9-12,23H,1-2,7-8,13-15H2
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n/an/a 113n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 115n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of mouse AChe using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's m...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50075592
PNG
(CHEMBL3415565)
Show SMILES Fc1ccccc1CNCCCCCCCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C22H25FN2O2/c23-20-13-7-4-10-17(20)16-24-14-8-2-1-3-9-15-25-21(26)18-11-5-6-12-19(18)22(25)27/h4-7,10-13,24H,1-3,8-9,14-16H2
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n/an/a 119n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50206878
PNG
(CHEMBL3971906)
Show SMILES COCCCN(CC1CCCN(CC#C)C1)S(=O)(=O)c1ccc2ccccc2c1
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n/an/a 127n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChe using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 131n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50206880
PNG
(CHEMBL3900751)
Show SMILES COCCN(CC1CCCN(CC#C)C1)S(=O)(=O)c1ccc2ccccc2c1
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n/an/a 137n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChe using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50075595
PNG
(CHEMBL3415578)
Show SMILES Clc1cccc(CNCCCCCN2C(=O)c3ccccc3C2=O)c1
Show InChI InChI=1S/C20H21ClN2O2/c21-16-8-6-7-15(13-16)14-22-11-4-1-5-12-23-19(24)17-9-2-3-10-18(17)20(23)25/h2-3,6-10,13,22H,1,4-5,11-12,14H2
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n/an/a 160n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50027377
PNG
(CHEMBL3338395)
Show SMILES COCCN(C[C@H]1CCCN(C1)C1Cc2ccccc2C1)C(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1/C29H34N2O2/c1-33-16-15-31(29(32)27-13-12-23-8-2-3-9-24(23)17-27)21-22-7-6-14-30(20-22)28-18-25-10-4-5-11-26(25)19-28/h2-5,8-13,17,22,28H,6-7,14-16,18-21H2,1H3/t22-/s2
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n/an/a 166n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BChE by Ellman method


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50075676
PNG
(CHEMBL3415563)
Show SMILES Fc1ccccc1CNCCCCCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C20H21FN2O2/c21-18-11-5-2-8-15(18)14-22-12-6-1-7-13-23-19(24)16-9-3-4-10-17(16)20(23)25/h2-5,8-11,22H,1,6-7,12-14H2
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n/an/a 168n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50075586
PNG
(CHEMBL3415575)
Show SMILES Fc1ccc(CNCCCCCCCN2C(=O)c3ccccc3C2=O)c(F)c1
Show InChI InChI=1S/C22H24F2N2O2/c23-17-11-10-16(20(24)14-17)15-25-12-6-2-1-3-7-13-26-21(27)18-8-4-5-9-19(18)22(26)28/h4-5,8-11,14,25H,1-3,6-7,12-13,15H2
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n/an/a 171n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50075584
PNG
(CHEMBL3415579)
Show SMILES Clc1cccc(CNCCCCCCN2C(=O)c3ccccc3C2=O)c1
Show InChI InChI=1S/C21H23ClN2O2/c22-17-9-7-8-16(14-17)15-23-12-5-1-2-6-13-24-20(25)18-10-3-4-11-19(18)21(24)26/h3-4,7-11,14,23H,1-2,5-6,12-13,15H2
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n/an/a 180n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 190n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50172756
PNG
(Benzyl-methyl-prop-2-ynyl-amine | CHEMBL673 | Euto...)
Show SMILES CN(CC#C)Cc1ccccc1
Show InChI InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
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n/an/a 195n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected insect cells using p-tyramine as substrate preincubated for 15 min...


Bioorg Med Chem 25: 633-645 (2017)


Article DOI: 10.1016/j.bmc.2016.11.032
BindingDB Entry DOI: 10.7270/Q2HH6N2G
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50075679
PNG
(CHEMBL3415558)
Show SMILES O=C1N(CCCCCNCc2ccccc2)C(=O)c2ccccc12
Show InChI InChI=1S/C20H22N2O2/c23-19-17-11-5-6-12-18(17)20(24)22(19)14-8-2-7-13-21-15-16-9-3-1-4-10-16/h1,3-6,9-12,21H,2,7-8,13-15H2
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n/an/a 202n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50075678
PNG
(CHEMBL3415559)
Show SMILES O=C1N(CCCCCCNCc2ccccc2)C(=O)c2ccccc12
Show InChI InChI=1S/C21H24N2O2/c24-20-18-12-6-7-13-19(18)21(25)23(20)15-9-2-1-8-14-22-16-17-10-4-3-5-11-17/h3-7,10-13,22H,1-2,8-9,14-16H2
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n/an/a 216n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50075642
PNG
(CHEMBL3415568)
Show SMILES Fc1ccc(CNCCCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C20H21FN2O2/c21-16-10-8-15(9-11-16)14-22-12-4-1-5-13-23-19(24)17-6-2-3-7-18(17)20(23)25/h2-3,6-11,22H,1,4-5,12-14H2
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n/an/a 219n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50075587
PNG
(CHEMBL3415574)
Show SMILES Fc1ccc(CNCCCCCCN2C(=O)c3ccccc3C2=O)c(F)c1
Show InChI InChI=1S/C21H22F2N2O2/c22-16-10-9-15(19(23)13-16)14-24-11-5-1-2-6-12-25-20(26)17-7-3-4-8-18(17)21(25)27/h3-4,7-10,13,24H,1-2,5-6,11-12,14H2
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n/an/a 229n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50246976
PNG
(CHEMBL4060562)
PDB
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n/an/a 230n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL




J Med Chem 61: 119-139 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01086
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50075594
PNG
(CHEMBL3415560)
Show SMILES O=C1N(CCCCCCCNCc2ccccc2)C(=O)c2ccccc12
Show InChI InChI=1S/C22H26N2O2/c25-21-19-13-7-8-14-20(19)22(26)24(21)16-10-3-1-2-9-15-23-17-18-11-5-4-6-12-18/h4-8,11-14,23H,1-3,9-10,15-17H2
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n/an/a 249n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50075597
PNG
(CHEMBL3415573)
Show SMILES Fc1ccc(CNCCCCCN2C(=O)c3ccccc3C2=O)c(F)c1
Show InChI InChI=1S/C20H20F2N2O2/c21-15-9-8-14(18(22)12-15)13-23-10-4-1-5-11-24-19(25)16-6-2-3-7-17(16)20(24)26/h2-3,6-9,12,23H,1,4-5,10-11,13H2
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n/an/a 258n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins by Ellman's method


Eur J Med Chem 92: 738-49 (2015)


Article DOI: 10.1016/j.ejmech.2015.01.027
BindingDB Entry DOI: 10.7270/Q23T9JXZ
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM8958
PNG
(10-(2-diethylaminopropyl)phenothiazine | CHEMBL120...)
Show SMILES CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
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n/an/a 260n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


J Med Chem 57: 8167-79 (2014)


Article DOI: 10.1021/jm501195e
BindingDB Entry DOI: 10.7270/Q22V2HQ7
More data for this
Ligand-Target Pair
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