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PubMed code 26479031

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499520
PNG
(CHEMBL3741559)
Show SMILES NCc1ccc(cc1)-c1nc2cc(Cl)ccc2c2NCCCc12
Show InChI InChI=1S/C19H18ClN3/c20-14-7-8-15-17(10-14)23-18(16-2-1-9-22-19(15)16)13-5-3-12(11-21)4-6-13/h3-8,10,22H,1-2,9,11,21H2
UniProtKB/SwissProt

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UniChem
Article
PubMed
n/an/a 440n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499519
PNG
(CHEMBL3740980)
Show SMILES NCc1ccc(cc1)-c1nc2ccc(Cl)cc2c2NCCc12
Show InChI InChI=1S/C18H16ClN3/c19-13-5-6-16-15(9-13)18-14(7-8-21-18)17(22-16)12-3-1-11(10-20)2-4-12/h1-6,9,21H,7-8,10,20H2
UniProtKB/SwissProt

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UniChem
Article
PubMed
n/an/a 870n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499526
PNG
(CHEMBL3742126)
Show SMILES NCc1ccc(cc1)-c1nc2ccc(Cl)cc2c2NCCCc12
Show InChI InChI=1S/C19H18ClN3/c20-14-7-8-17-16(10-14)19-15(2-1-9-22-19)18(23-17)13-5-3-12(11-21)4-6-13/h3-8,10,22H,1-2,9,11,21H2
UniProtKB/SwissProt

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UniChem
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n/an/a 970n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499516
PNG
(CHEMBL3739725)
Show SMILES NCc1ccc2nc(-c3ccc(Cl)cc3)c3CCCN(Cc4ccccc4)c3c2c1
Show InChI InChI=1S/C26H24ClN3/c27-21-11-9-20(10-12-21)25-22-7-4-14-30(17-18-5-2-1-3-6-18)26(22)23-15-19(16-28)8-13-24(23)29-25/h1-3,5-6,8-13,15H,4,7,14,16-17,28H2
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n/an/a 1.05E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499524
PNG
(CHEMBL3741060)
Show SMILES Clc1ccc2nc(-c3ccc(cc3)C#N)c3CCCNc3c2c1
Show InChI InChI=1S/C19H14ClN3/c20-14-7-8-17-16(10-14)19-15(2-1-9-22-19)18(23-17)13-5-3-12(11-21)4-6-13/h3-8,10,22H,1-2,9H2
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Article
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n/an/a 1.13E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499517
PNG
(CHEMBL3739464)
Show SMILES Clc1ccc2nc(c3CCNc3c2c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C18H12ClN3/c19-13-5-6-16-15(9-13)18-14(7-8-21-18)17(22-16)12-3-1-11(10-20)2-4-12/h1-6,9,21H,7-8H2
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Article
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n/an/a 1.19E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499525
PNG
(CHEMBL3740568)
Show SMILES NCc1ccc(cc1)-c1nc2ccc(Cl)cc2c2NCCCCc12
Show InChI InChI=1S/C20H20ClN3/c21-15-8-9-18-17(11-15)20-16(3-1-2-10-23-20)19(24-18)14-6-4-13(12-22)5-7-14/h4-9,11,23H,1-3,10,12,22H2
UniProtKB/SwissProt

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Article
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n/an/a 1.20E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499518
PNG
(CHEMBL3740006)
Show SMILES Clc1ccc2nc(-c3ccc(cc3)C#N)c3CCCCNc3c2c1
Show InChI InChI=1S/C20H16ClN3/c21-15-8-9-18-17(11-15)20-16(3-1-2-10-23-20)19(24-18)14-6-4-13(12-22)5-7-14/h4-9,11,23H,1-3,10H2
UniProtKB/SwissProt

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UniChem
Article
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n/an/a 2.20E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499521
PNG
(CHEMBL3741468)
Show SMILES Clc1ccc2nc(-c3ccc(cc3)C#N)c3CCCOc3c2c1
Show InChI InChI=1S/C19H13ClN2O/c20-14-7-8-17-16(10-14)19-15(2-1-9-23-19)18(22-17)13-5-3-12(11-21)4-6-13/h3-8,10H,1-2,9H2
UniProtKB/SwissProt

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UniChem
Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499515
PNG
(CHEMBL3741946)
Show SMILES Clc1ccc2c3NCCCc3c(nc2c1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C19H14ClN3/c20-14-7-8-15-17(10-14)23-18(16-2-1-9-22-19(15)16)13-5-3-12(11-21)4-6-13/h3-8,10,22H,1-2,9H2
UniProtKB/SwissProt

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Article
PubMed
n/an/a 3.27E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499528
PNG
(CHEMBL3741859)
Show SMILES NCc1ccc(cc1)-c1nc2ccc(Cl)cc2c2N(Cc3ccccc3)CCCc12
Show InChI InChI=1S/C26H24ClN3/c27-21-12-13-24-23(15-21)26-22(25(29-24)20-10-8-18(16-28)9-11-20)7-4-14-30(26)17-19-5-2-1-3-6-19/h1-3,5-6,8-13,15H,4,7,14,16-17,28H2
UniProtKB/SwissProt

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Article
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n/an/a 3.67E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499523
PNG
(CHEMBL3740513)
Show SMILES Clc1ccc2nc(-c3cccs3)c3CCCOc3c2c1
Show InChI InChI=1S/C16H12ClNOS/c17-10-5-6-13-12(9-10)16-11(3-1-7-19-16)15(18-13)14-4-2-8-20-14/h2,4-6,8-9H,1,3,7H2
UniProtKB/SwissProt

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Article
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n/an/a 9.39E+3n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499529
PNG
(CHEMBL3741339)
Show SMILES Clc1ccc2nc(-c3ccco3)c3CCCOc3c2c1
Show InChI InChI=1S/C16H12ClNO2/c17-10-5-6-13-12(9-10)16-11(3-1-8-20-16)15(18-13)14-4-2-7-19-14/h2,4-7,9H,1,3,8H2
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n/an/a 1.63E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499527
PNG
(CHEMBL3739752)
Show SMILES Clc1ccc2nc(-c3cccs3)c(CCCN3CCCC3)cc2c1
Show InChI InChI=1S/C20H21ClN2S/c21-17-7-8-18-16(14-17)13-15(5-3-11-23-9-1-2-10-23)20(22-18)19-6-4-12-24-19/h4,6-8,12-14H,1-3,5,9-11H2
UniProtKB/SwissProt

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n/an/a 3.00E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50499522
PNG
(CHEMBL3740078)
Show SMILES NCc1ccc(cc1)-c1nc2ccc(Cl)cc2c2OCCCc12
Show InChI InChI=1S/C19H17ClN2O/c20-14-7-8-17-16(10-14)19-15(2-1-9-23-19)18(22-17)13-5-3-12(11-21)4-6-13/h3-8,10H,1-2,9,11,21H2
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectroph...


Eur J Med Chem 105: 120-37 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.007
BindingDB Entry DOI: 10.7270/Q2GF0XHB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%