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PubMed code 25969170

Compile data set for download or QSAR
Found 38 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))		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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 4.20n/an/an/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Lineweaver-Burk plot

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080392
PNG
(CHEMBL3416513)
Show SMILES Cl.CCOc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H29NO4.ClH/c1-2-28-22-10-11-23-24(17-22)30-18-20(25(23)27)16-19-6-8-21(9-7-19)29-15-14-26-12-4-3-5-13-26;/h6-11,16-17H,2-5,12-15,18H2,1H3;1H/b20-16+;
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 270n/an/an/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Lineweaver-Burk plot

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080392
PNG
(CHEMBL3416513)
Show SMILES Cl.CCOc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H29NO4.ClH/c1-2-28-22-10-11-23-24(17-22)30-18-20(25(23)27)16-19-6-8-21(9-7-19)29-15-14-26-12-4-3-5-13-26;/h6-11,16-17H,2-5,12-15,18H2,1H3;1H/b20-16+;
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n/an/a 122n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080156
PNG
(CHEMBL3416509)
Show SMILES Cl.COc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C24H27NO4.ClH/c1-27-21-9-10-22-23(16-21)29-17-19(24(22)26)15-18-5-7-20(8-6-18)28-14-13-25-11-3-2-4-12-25;/h5-10,15-16H,2-4,11-14,17H2,1H3;1H/b19-15+;
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n/an/a 173n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080159
PNG
(CHEMBL3416507)
Show SMILES Cl.Oc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C23H25NO4.ClH/c25-19-6-9-21-22(15-19)28-16-18(23(21)26)14-17-4-7-20(8-5-17)27-13-12-24-10-2-1-3-11-24;/h4-9,14-15,25H,1-3,10-13,16H2;1H/b18-14+;
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n/an/a 192n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080171
PNG
(CHEMBL3416519)
Show SMILES Cl.O=C1\C(COc2cc(OCc3ccccc3)ccc12)=C\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H31NO4.ClH/c32-30-25(19-23-9-11-26(12-10-23)33-18-17-31-15-5-2-6-16-31)22-35-29-20-27(13-14-28(29)30)34-21-24-7-3-1-4-8-24;/h1,3-4,7-14,19-20H,2,5-6,15-18,21-22H2;1H/b25-19+;
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n/an/a 207n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
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 280n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(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 350n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080232
PNG
(CHEMBL3416516)
Show SMILES Cl.CCOc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C26H31NO4.ClH/c1-2-29-23-11-12-24-25(18-23)31-19-21(26(24)28)17-20-7-9-22(10-8-20)30-16-6-15-27-13-4-3-5-14-27;/h7-12,17-18H,2-6,13-16,19H2,1H3;1H/b21-17+;
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n/an/a 562n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080392
PNG
(CHEMBL3416513)
Show SMILES Cl.CCOc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H29NO4.ClH/c1-2-28-22-10-11-23-24(17-22)30-18-20(25(23)27)16-19-6-8-21(9-7-19)29-15-14-26-12-4-3-5-13-26;/h6-11,16-17H,2-5,12-15,18H2,1H3;1H/b20-16+;
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n/an/a 854n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080318
PNG
(CHEMBL3416515)
Show SMILES Cl.CCOc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C24H27NO5.ClH/c1-2-28-21-7-8-22-23(16-21)30-17-19(24(22)26)15-18-3-5-20(6-4-18)29-14-11-25-9-12-27-13-10-25;/h3-8,15-16H,2,9-14,17H2,1H3;1H/b19-15+;
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n/an/a 1.00E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080393
PNG
(CHEMBL3416512)
Show SMILES Cl.COc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCCC2)cc1
Show InChI InChI=1S/C24H27NO4.ClH/c1-27-21-9-10-22-23(16-21)29-17-19(24(22)26)15-18-5-7-20(8-6-18)28-14-4-13-25-11-2-3-12-25;/h5-10,15-16H,2-4,11-14,17H2,1H3;1H/b19-15+;
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n/an/a 1.10E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080402
PNG
(CHEMBL3416510)
Show SMILES Cl.COc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C23H25NO5/c1-26-20-6-7-21-22(15-20)29-16-18(23(21)25)14-17-2-4-19(5-3-17)28-13-10-24-8-11-27-12-9-24/h2-7,14-15H,8-13,16H2,1H3/b18-14+
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n/an/a 1.90E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080159
PNG
(CHEMBL3416507)
Show SMILES Cl.Oc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C23H25NO4.ClH/c25-19-6-9-21-22(15-19)28-16-18(23(21)26)14-17-4-7-20(8-5-17)27-13-12-24-10-2-1-3-11-24;/h4-9,14-15,25H,1-3,10-13,16H2;1H/b18-14+;
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n/an/a 2.16E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080163
PNG
(CHEMBL3416505)
Show SMILES Cl.Oc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C24H27NO4.ClH/c26-20-7-10-22-23(16-20)29-17-19(24(22)27)15-18-5-8-21(9-6-18)28-14-4-13-25-11-2-1-3-12-25;/h5-10,15-16,26H,1-4,11-14,17H2;1H/b19-15+;
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n/an/a 2.38E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080171
PNG
(CHEMBL3416519)
Show SMILES Cl.O=C1\C(COc2cc(OCc3ccccc3)ccc12)=C\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H31NO4.ClH/c32-30-25(19-23-9-11-26(12-10-23)33-18-17-31-15-5-2-6-16-31)22-35-29-20-27(13-14-28(29)30)34-21-24-7-3-1-4-8-24;/h1,3-4,7-14,19-20H,2,5-6,15-18,21-22H2;1H/b25-19+;
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n/an/a 2.58E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080165
PNG
(CHEMBL3416521)
Show SMILES Cl.O=C1\C(COc2cc(OCc3ccccc3)ccc12)=C\c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C31H33NO4.ClH/c33-31-26(20-24-10-12-27(13-11-24)34-19-7-18-32-16-5-2-6-17-32)23-36-30-21-28(14-15-29(30)31)35-22-25-8-3-1-4-9-25;/h1,3-4,8-15,20-21H,2,5-7,16-19,22-23H2;1H/b26-20+;
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n/an/a 2.70E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080232
PNG
(CHEMBL3416516)
Show SMILES Cl.CCOc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C26H31NO4.ClH/c1-2-29-23-11-12-24-25(18-23)31-19-21(26(24)28)17-20-7-9-22(10-8-20)30-16-6-15-27-13-4-3-5-14-27;/h7-12,17-18H,2-6,13-16,19H2,1H3;1H/b21-17+;
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n/an/a 3.10E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080158
PNG
(CHEMBL3416508)
Show SMILES Cl.COc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H29NO4.ClH/c1-28-22-10-11-23-24(17-22)30-18-20(25(23)27)16-19-6-8-21(9-7-19)29-15-5-14-26-12-3-2-4-13-26;/h6-11,16-17H,2-5,12-15,18H2,1H3;1H/b20-16+;
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n/an/a 3.29E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080168
PNG
(CHEMBL3416520)
Show SMILES Cl.O=C1\C(COc2cc(OCc3ccccc3)ccc12)=C\c1ccc(OCCCN2CCCC2)cc1
Show InChI InChI=1S/C30H31NO4.ClH/c32-30-25(19-23-9-11-26(12-10-23)33-18-6-17-31-15-4-5-16-31)22-35-29-20-27(13-14-28(29)30)34-21-24-7-2-1-3-8-24;/h1-3,7-14,19-20H,4-6,15-18,21-22H2;1H/b25-19+;
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n/an/a 3.50E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080205
PNG
(CHEMBL3416517)
Show SMILES Cl.O=C1\C(COc2cc(OCc3ccccc3)ccc12)=C\c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C29H29NO5.ClH/c31-29-24(18-22-6-8-25(9-7-22)33-17-14-30-12-15-32-16-13-30)21-35-28-19-26(10-11-27(28)29)34-20-23-4-2-1-3-5-23;/h1-11,18-19H,12-17,20-21H2;1H/b24-18+;
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n/an/a 6.44E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080371
PNG
(CHEMBL3416514)
Show SMILES Cl.CCOc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C25H29NO5.ClH/c1-2-29-22-8-9-23-24(17-22)31-18-20(25(23)27)16-19-4-6-21(7-5-19)30-13-3-10-26-11-14-28-15-12-26;/h4-9,16-17H,2-3,10-15,18H2,1H3;1H/b20-16+;
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n/an/a 6.84E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080393
PNG
(CHEMBL3416512)
Show SMILES Cl.COc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCCC2)cc1
Show InChI InChI=1S/C24H27NO4.ClH/c1-27-21-9-10-22-23(16-21)29-17-19(24(22)26)15-18-5-7-20(8-6-18)28-14-4-13-25-11-2-3-12-25;/h5-10,15-16H,2-4,11-14,17H2,1H3;1H/b19-15+;
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n/an/a 6.85E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080161
PNG
(CHEMBL3416506)
Show SMILES Cl.Oc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C22H23NO5.ClH/c24-18-3-6-20-21(14-18)28-15-17(22(20)25)13-16-1-4-19(5-2-16)27-12-9-23-7-10-26-11-8-23;/h1-6,13-14,24H,7-12,15H2;1H/b17-13+;
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n/an/a 8.16E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080156
PNG
(CHEMBL3416509)
Show SMILES Cl.COc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C24H27NO4.ClH/c1-27-21-9-10-22-23(16-21)29-17-19(24(22)26)15-18-5-7-20(8-6-18)28-14-13-25-11-3-2-4-12-25;/h5-10,15-16H,2-4,11-14,17H2,1H3;1H/b19-15+;
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n/an/a 8.20E+3n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080318
PNG
(CHEMBL3416515)
Show SMILES Cl.CCOc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C24H27NO5.ClH/c1-2-28-21-7-8-22-23(16-21)30-17-19(24(22)26)15-18-3-5-20(6-4-18)29-14-11-25-9-12-27-13-10-25;/h3-8,15-16H,2,9-14,17H2,1H3;1H/b19-15+;
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n/an/a 1.02E+4n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080402
PNG
(CHEMBL3416510)
Show SMILES Cl.COc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C23H25NO5/c1-26-20-6-7-21-22(15-20)29-16-18(23(21)25)14-17-2-4-19(5-3-17)28-13-10-24-8-11-27-12-9-24/h2-7,14-15H,8-13,16H2,1H3/b18-14+
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n/an/a 1.16E+4n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080401
PNG
(CHEMBL3416511)
Show SMILES Cl.COc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C24H27NO5/c1-27-21-7-8-22-23(16-21)30-17-19(24(22)26)15-18-3-5-20(6-4-18)29-12-2-9-25-10-13-28-14-11-25/h3-8,15-16H,2,9-14,17H2,1H3/b19-15+
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n/an/a 1.39E+4n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080158
PNG
(CHEMBL3416508)
Show SMILES Cl.COc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C25H29NO4.ClH/c1-28-22-10-11-23-24(17-22)30-18-20(25(23)27)16-19-6-8-21(9-7-19)29-15-5-14-26-12-3-2-4-13-26;/h6-11,16-17H,2-5,12-15,18H2,1H3;1H/b20-16+;
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n/an/a 2.64E+4n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080163
PNG
(CHEMBL3416505)
Show SMILES Cl.Oc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C24H27NO4.ClH/c26-20-7-10-22-23(16-20)29-17-19(24(22)27)15-18-5-8-21(9-6-18)28-14-4-13-25-11-2-1-3-12-25;/h5-10,15-16,26H,1-4,11-14,17H2;1H/b19-15+;
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n/an/a 2.74E+4n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080371
PNG
(CHEMBL3416514)
Show SMILES Cl.CCOc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C25H29NO5.ClH/c1-2-29-22-8-9-23-24(17-22)31-18-20(25(23)27)16-19-4-6-21(7-5-19)30-13-3-10-26-11-14-28-15-12-26;/h4-9,16-17H,2-3,10-15,18H2,1H3;1H/b20-16+;
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n/an/a 2.87E+4n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080165
PNG
(CHEMBL3416521)
Show SMILES Cl.O=C1\C(COc2cc(OCc3ccccc3)ccc12)=C\c1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C31H33NO4.ClH/c33-31-26(20-24-10-12-27(13-11-24)34-19-7-18-32-16-5-2-6-17-32)23-36-30-21-28(14-15-29(30)31)35-22-25-8-3-1-4-9-25;/h1,3-4,8-15,20-21H,2,5-7,16-19,22-23H2;1H/b26-20+;
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n/an/a 3.24E+4n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080168
PNG
(CHEMBL3416520)
Show SMILES Cl.O=C1\C(COc2cc(OCc3ccccc3)ccc12)=C\c1ccc(OCCCN2CCCC2)cc1
Show InChI InChI=1S/C30H31NO4.ClH/c32-30-25(19-23-9-11-26(12-10-23)33-18-6-17-31-15-4-5-16-31)22-35-29-20-27(13-14-28(29)30)34-21-24-7-2-1-3-8-24;/h1-3,7-14,19-20H,4-6,15-18,21-22H2;1H/b25-19+;
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n/an/a 4.90E+4n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080204
PNG
(CHEMBL3416518)
Show SMILES Cl.O=C1\C(COc2cc(OCc3ccccc3)ccc12)=C\c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C30H31NO5.ClH/c32-30-25(19-23-7-9-26(10-8-23)34-16-4-13-31-14-17-33-18-15-31)22-36-29-20-27(11-12-28(29)30)35-21-24-5-2-1-3-6-24;/h1-3,5-12,19-20H,4,13-18,21-22H2;1H/b25-19+;
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n/an/a 5.00E+4n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080205
PNG
(CHEMBL3416517)
Show SMILES Cl.O=C1\C(COc2cc(OCc3ccccc3)ccc12)=C\c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C29H29NO5.ClH/c31-29-24(18-22-6-8-25(9-7-22)33-17-14-30-12-15-32-16-13-30)21-35-28-19-26(10-11-27(28)29)34-20-23-4-2-1-3-5-23;/h1-11,18-19H,12-17,20-21H2;1H/b24-18+;
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n/an/a 8.37E+4n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080161
PNG
(CHEMBL3416506)
Show SMILES Cl.Oc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1S/C22H23NO5.ClH/c24-18-3-6-20-21(14-18)28-15-17(22(20)25)13-16-1-4-19(5-2-16)27-12-9-23-7-10-26-11-8-23;/h1-6,13-14,24H,7-12,15H2;1H/b17-13+;
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n/an/a 9.60E+4n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50080401
PNG
(CHEMBL3416511)
Show SMILES Cl.COc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C24H27NO5/c1-27-21-7-8-22-23(16-21)30-17-19(24(22)26)15-18-3-5-20(6-4-18)29-12-2-9-25-10-13-28-14-11-25/h3-8,15-16H,2,9-14,17H2,1H3/b19-15+
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n/an/a 1.01E+5n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE pre-incubated for 3 mins before butyrylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50080403
PNG
(CHEMBL3416504)
Show SMILES Cl.Oc1ccc2C(=O)\C(COc2c1)=C\c1ccc(OCCCN2CCOCC2)cc1
Show InChI InChI=1S/C23H25NO5/c25-19-4-7-21-22(15-19)29-16-18(23(21)26)14-17-2-5-20(6-3-17)28-11-1-8-24-9-12-27-13-10-24/h2-7,14-15,25H,1,8-13,16H2/b18-14+
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n/an/a 1.58E+5n/an/an/an/an/an/a



Tehran University of Medicinal Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholine substrate addition by Ellman's reagent based spectrophotometry

Eur J Med Chem 97: 181-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.055
BindingDB Entry DOI: 10.7270/Q2P84DM4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%