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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50045694   
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))
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)
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))
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))
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
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
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))
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 268n/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))
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 303n/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))
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 329n/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))
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 381n/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))
BDBM50075589
PNG
(CHEMBL3415570)
Show SMILES Fc1ccc(CNCCCCCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C22H25FN2O2/c23-18-12-10-17(11-13-18)16-24-14-6-2-1-3-7-15-25-21(26)19-8-4-5-9-20(19)22(25)27/h4-5,8-13,24H,1-3,6-7,14-16H2
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n/an/a 437n/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))
BDBM50075593
PNG
(CHEMBL3415561)
Show SMILES O=C1N(CCCCCCCCNCc2ccccc2)C(=O)c2ccccc12
Show InChI InChI=1S/C23H28N2O2/c26-22-20-14-8-9-15-21(20)23(27)25(22)17-11-4-2-1-3-10-16-24-18-19-12-6-5-7-13-19/h5-9,12-15,24H,1-4,10-11,16-18H2
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n/an/a 496n/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))
BDBM50075591
PNG
(CHEMBL3415566)
Show SMILES Fc1ccccc1CNCCCCCCCCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C23H27FN2O2/c24-21-14-8-5-11-18(21)17-25-15-9-3-1-2-4-10-16-26-22(27)19-12-6-7-13-20(19)23(26)28/h5-8,11-14,25H,1-4,9-10,15-17H2
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n/an/a 545n/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))
BDBM50075585
PNG
(CHEMBL3415576)
Show SMILES Fc1ccc(CNCCCCCCCCN2C(=O)c3ccccc3C2=O)c(F)c1
Show InChI InChI=1S/C23H26F2N2O2/c24-18-12-11-17(21(25)15-18)16-26-13-7-3-1-2-4-8-14-27-22(28)19-9-5-6-10-20(19)23(27)29/h5-6,9-12,15,26H,1-4,7-8,13-14,16H2
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n/an/a 578n/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))
BDBM50075583
PNG
(CHEMBL3415580)
Show SMILES Clc1cccc(CNCCCCCCCN2C(=O)c3ccccc3C2=O)c1
Show InChI InChI=1S/C22H25ClN2O2/c23-18-10-8-9-17(15-18)16-24-13-6-2-1-3-7-14-25-21(26)19-11-4-5-12-20(19)22(25)27/h4-5,8-12,15,24H,1-3,6-7,13-14,16H2
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n/an/a 651n/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))
BDBM50075582
PNG
(CHEMBL3415581)
Show SMILES Clc1cccc(CNCCCCCCCCN2C(=O)c3ccccc3C2=O)c1
Show InChI InChI=1S/C23H27ClN2O2/c24-19-11-9-10-18(16-19)17-25-14-7-3-1-2-4-8-15-26-22(27)20-12-5-6-13-21(20)23(26)28/h5-6,9-13,16,25H,1-4,7-8,14-15,17H2
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n/an/a 686n/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))
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 941n/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))
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 1.60E+3n/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))
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 2.01E+3n/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))
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 2.11E+3n/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))
BDBM50075590
PNG
(CHEMBL3415569)
Show SMILES Fc1ccc(CNCCCCCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C21H23FN2O2/c22-17-11-9-16(10-12-17)15-23-13-5-1-2-6-14-24-20(25)18-7-3-4-8-19(18)21(24)26/h3-4,7-12,23H,1-2,5-6,13-15H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.17E+3n/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