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Compile Data Set for Download or QSAR

Found 239 hits with Last Name = 'sola' and Initial = 'i'   
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


(Homo sapiens (Human))		BDBM50379268
PNG
(CHEMBL3216556)
Show SMILES Cl.Cl.Cl.Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5CCCCc5nc5cc(Cl)ccc45)c3[C@]([H])(CC(C)=C1)C2 |r,c:47|
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

J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007801
PNG
(CHEMBL3233832)
Show SMILES Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@]([H])(CC(C)=C1)C2 |r,c:54|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m0./s1
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 2.70n/an/an/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate assessed as dissociation constant for enzyme-inhibitor complex by Li...

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007801
PNG
(CHEMBL3233832)
Show SMILES Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@]([H])(CC(C)=C1)C2 |r,c:54|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m0./s1
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 3.40n/an/an/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate assessed as dissociation constant for enzyme-substrate-inhibitor com...

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))		BDBM50292582
PNG
(CHEMBL4162427)
Show SMILES CO[C@H]1O[C@H](CNS(=O)(=O)CCNC(N)=N)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H22N4O7S/c1-20-9-8(17)7(16)6(15)5(21-9)4-14-22(18,19)3-2-13-10(11)12/h5-9,14-17H,2-4H2,1H3,(H4,11,12,13)/t5-,6-,7+,8-,9+/m1/s1
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 1.68E+4n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human G6PD expressed in Escherichia coli HB351 using G6P as substrate in presence of NADP+ by spectrofluorimetr...

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))		BDBM50292584
PNG
(CHEMBL4172694)
Show SMILES CO[C@H]1O[C@H](CS(=O)(=O)CCCNC(N)=N)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H23N3O7S/c1-20-10-9(17)8(16)7(15)6(21-10)5-22(18,19)4-2-3-14-11(12)13/h6-10,15-17H,2-5H2,1H3,(H4,12,13,14)/t6-,7-,8+,9-,10+/m1/s1
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 2.23E+4n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human G6PD expressed in Escherichia coli HB351 using G6P as substrate in presence of NADP+ by spectrofluorimetr...

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase


(Plasmodium falciparum (isolate 3D7))		BDBM50292583
PNG
(CHEMBL4164794)
Show SMILES CO[C@H]1O[C@H](CNS(=O)(=O)CCN)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C9H20N2O7S/c1-17-9-8(14)7(13)6(12)5(18-9)4-11-19(15,16)3-2-10/h5-9,11-14H,2-4,10H2,1H3/t5-,6-,7+,8-,9+/m1/s1
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 2.28E+4n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase


(Plasmodium falciparum (isolate 3D7))		BDBM50292582
PNG
(CHEMBL4162427)
Show SMILES CO[C@H]1O[C@H](CNS(=O)(=O)CCNC(N)=N)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H22N4O7S/c1-20-9-8(17)7(16)6(15)5(21-9)4-14-22(18,19)3-2-13-10(11)12/h5-9,14-17H,2-4H2,1H3,(H4,11,12,13)/t5-,6-,7+,8-,9+/m1/s1
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 3.24E+4n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase


(Plasmodium falciparum (isolate 3D7))		BDBM50292585
PNG
(CHEMBL4161382)
Show SMILES CO[C@H]1O[C@H](CS(=O)(=O)CCCN)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H21NO7S/c1-17-10-9(14)8(13)7(12)6(18-10)5-19(15,16)4-2-3-11/h6-10,12-14H,2-5,11H2,1H3/t6-,7-,8+,9-,10+/m1/s1
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 3.44E+4n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))		BDBM50292585
PNG
(CHEMBL4161382)
Show SMILES CO[C@H]1O[C@H](CS(=O)(=O)CCCN)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H21NO7S/c1-17-10-9(14)8(13)7(12)6(18-10)5-19(15,16)4-2-3-11/h6-10,12-14H,2-5,11H2,1H3/t6-,7-,8+,9-,10+/m1/s1
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 3.54E+4n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase


(Plasmodium falciparum (isolate 3D7))		BDBM50292584
PNG
(CHEMBL4172694)
Show SMILES CO[C@H]1O[C@H](CS(=O)(=O)CCCNC(N)=N)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H23N3O7S/c1-20-10-9(17)8(16)7(15)6(21-10)5-22(18,19)4-2-3-14-11(12)13/h6-10,15-17H,2-5H2,1H3,(H4,12,13,14)/t6-,7-,8+,9-,10+/m1/s1
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 4.29E+4n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase


(Plasmodium falciparum (isolate 3D7))		BDBM50292590
PNG
(CHEMBL4162165)
Show SMILES CO[C@H]1O[C@H](CSCCNC(N)=N)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H21N3O5S/c1-17-9-8(16)7(15)6(14)5(18-9)4-19-3-2-13-10(11)12/h5-9,14-16H,2-4H2,1H3,(H4,11,12,13)/t5-,6-,7+,8-,9+/m1/s1
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 4.56E+4n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase


(Plasmodium falciparum (isolate 3D7))		BDBM50292586
PNG
(CHEMBL4169301)
Show SMILES CO[C@H]1O[C@H](CS(=O)(=O)CCC#N)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H17NO7S/c1-17-10-9(14)8(13)7(12)6(18-10)5-19(15,16)4-2-3-11/h6-10,12-14H,2,4-5H2,1H3/t6-,7-,8+,9-,10+/m1/s1
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 6.88E+4n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase


(Plasmodium falciparum (isolate 3D7))		BDBM50292580
PNG
(CHEMBL4172838)
Show SMILES CO[C@H]1O[C@H](CSCCN)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C9H19NO5S/c1-14-9-8(13)7(12)6(11)5(15-9)4-16-3-2-10/h5-9,11-13H,2-4,10H2,1H3/t5-,6-,7+,8-,9+/m1/s1
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 7.61E+4n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))		BDBM50292587
PNG
(CHEMBL4167547)
Show SMILES CO[C@H]1O[C@H](CSCCCN)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H21NO5S/c1-15-10-9(14)8(13)7(12)6(16-10)5-17-4-2-3-11/h6-10,12-14H,2-5,11H2,1H3/t6-,7-,8+,9-,10+/m1/s1
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 1.29E+5n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human G6PD expressed in Escherichia coli HB351 using G6P as substrate in presence of NADP+ by spectrofluorimetr...

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))		BDBM50292589
PNG
(CHEMBL4159624)
Show SMILES CO[C@H]1O[C@H](CSCCC#N)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H17NO5S/c1-15-10-9(14)8(13)7(12)6(16-10)5-17-4-2-3-11/h6-10,12-14H,2,4-5H2,1H3/t6-,7-,8+,9-,10+/m1/s1
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>2.00E+5n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human G6PD expressed in Escherichia coli HB351 using G6P as substrate in presence of NADP+ by spectrofluorimetr...

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))		BDBM50292586
PNG
(CHEMBL4169301)
Show SMILES CO[C@H]1O[C@H](CS(=O)(=O)CCC#N)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H17NO7S/c1-17-10-9(14)8(13)7(12)6(18-10)5-19(15,16)4-2-3-11/h6-10,12-14H,2,4-5H2,1H3/t6-,7-,8+,9-,10+/m1/s1
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>2.00E+5n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human G6PD expressed in Escherichia coli HB351 using G6P as substrate in presence of NADP+ by spectrofluorimetr...

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))		BDBM50292590
PNG
(CHEMBL4162165)
Show SMILES CO[C@H]1O[C@H](CSCCNC(N)=N)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H21N3O5S/c1-17-9-8(16)7(15)6(14)5(18-9)4-19-3-2-13-10(11)12/h5-9,14-16H,2-4H2,1H3,(H4,11,12,13)/t5-,6-,7+,8-,9+/m1/s1
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>2.00E+5n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human G6PD expressed in Escherichia coli HB351 using G6P as substrate in presence of NADP+ by spectrofluorimetr...

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase


(Plasmodium falciparum (isolate 3D7))		BDBM50292589
PNG
(CHEMBL4159624)
Show SMILES CO[C@H]1O[C@H](CSCCC#N)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H17NO5S/c1-15-10-9(14)8(13)7(12)6(16-10)5-17-4-2-3-11/h6-10,12-14H,2,4-5H2,1H3/t6-,7-,8+,9-,10+/m1/s1
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 2.59E+5n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase


(Plasmodium falciparum (isolate 3D7))		BDBM50292587
PNG
(CHEMBL4167547)
Show SMILES CO[C@H]1O[C@H](CSCCCN)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H21NO5S/c1-15-10-9(14)8(13)7(12)6(16-10)5-17-4-2-3-11/h6-10,12-14H,2-5,11H2,1H3/t6-,7-,8+,9-,10+/m1/s1
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 2.89E+5n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))		BDBM50292583
PNG
(CHEMBL4164794)
Show SMILES CO[C@H]1O[C@H](CNS(=O)(=O)CCN)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C9H20N2O7S/c1-17-9-8(14)7(13)6(12)5(18-9)4-11-19(15,16)3-2-10/h5-9,11-14H,2-4,10H2,1H3/t5-,6-,7+,8-,9+/m1/s1
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>4.00E+5n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human G6PD expressed in Escherichia coli HB351 using G6P as substrate in presence of NADP+ by spectrofluorimetr...

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))		BDBM50292580
PNG
(CHEMBL4172838)
Show SMILES CO[C@H]1O[C@H](CSCCN)[C@@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C9H19NO5S/c1-14-9-8(13)7(12)6(11)5(15-9)4-16-3-2-10/h5-9,11-13H,2-4,10H2,1H3/t5-,6-,7+,8-,9+/m1/s1
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>2.00E+6n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human G6PD expressed in Escherichia coli HB351 using G6P as substrate in presence of NADP+ by spectrofluorimetr...

Eur J Med Chem 146: 108-122 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.044
BindingDB Entry DOI: 10.7270/Q2CN76FJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50379273
PNG
(CHEMBL1994202 | US9238626, (-)-Huprine Y HCl)
Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
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)/t10-,11+/m0/s1
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n/an/a 0.0600n/an/an/an/a8.025



UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

US Patent


Assay Description
AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...

US Patent US9238626 (2016)


BindingDB Entry DOI: 10.7270/Q2T152FZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
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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n/an/a 0.0800n/an/an/an/a8.025



UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

US Patent


Assay Description
AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...

US Patent US9238626 (2016)


BindingDB Entry DOI: 10.7270/Q2T152FZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10590
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{3-{N-{...)
Show SMILES CN(CCCNc1c2CCCCc2nc2cc(Cl)ccc12)CCCNc1c2C3CC(Cc2nc2cc(Cl)ccc12)C=C(C)C3 |t:46|
Show InChI InChI=1S/C37H43Cl2N5/c1-23-17-24-19-25(18-23)35-34(20-24)43-33-22-27(39)10-12-30(33)37(35)41-14-6-16-44(2)15-5-13-40-36-28-7-3-4-8-31(28)42-32-21-26(38)9-11-29(32)36/h9-12,17,21-22,24-25H,3-8,13-16,18-20H2,1-2H3,(H,40,42)(H,41,43)
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n/an/a 0.310n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...

J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10586
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{3-{N-{...)
Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2C3CC(Cc2nc2cc(Cl)ccc12)C=C(C)C3 |t:45|
Show InChI InChI=1S/C37H44ClN5/c1-24-19-25-21-26(20-24)35-34(22-25)42-33-23-27(38)13-14-30(33)37(35)40-16-8-18-43(2)17-7-15-39-36-28-9-3-5-11-31(28)41-32-12-6-4-10-29(32)36/h3,5,9,11,13-14,19,23,25-26H,4,6-8,10,12,15-18,20-22H2,1-2H3,(H,39,41)(H,40,42)
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n/an/a 0.420n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...

J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50379273
PNG
(CHEMBL1994202 | US9238626, (-)-Huprine Y HCl)
Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
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)/t10-,11+/m0/s1
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n/an/a 0.430n/an/an/an/a8.025



UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

US Patent


Assay Description
AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...

US Patent US9238626 (2016)


BindingDB Entry DOI: 10.7270/Q2T152FZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50379273
PNG
(CHEMBL1994202 | US9238626, (-)-Huprine Y HCl)
Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
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)/t10-,11+/m0/s1
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n/an/a 0.430n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...

J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
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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n/an/a 0.610n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman method

Bioorg Med Chem Lett 24: 5435-8 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.025
BindingDB Entry DOI: 10.7270/Q2G162DS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
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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n/an/a 0.690n/an/an/an/a8.025



UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

US Patent


Assay Description
AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...

US Patent US9238626 (2016)


BindingDB Entry DOI: 10.7270/Q2T152FZ
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 |t:1,THB:18:7:1.2.6:4,10:8:1.2.6:4|
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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n/an/a 0.690n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...

J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10587
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{6-[(6-...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1|
Show InChI InChI=1S/C36H40Cl2N4/c1-22-16-23-18-24(17-22)34-33(19-23)42-32-21-26(38)11-13-29(32)36(34)40-15-7-3-2-6-14-39-35-27-8-4-5-9-30(27)41-31-20-25(37)10-12-28(31)35/h10-13,16,20-21,23-24H,2-9,14-15,17-19H2,1H3,(H,39,41)(H,40,42)
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n/an/a 0.740n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...

J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50379273
PNG
(CHEMBL1994202 | US9238626, (-)-Huprine Y HCl)
Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
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)/t10-,11+/m0/s1
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n/an/a 0.740n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10583
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{6-[(1,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1|
Show InChI InChI=1S/C36H41ClN4/c1-23-18-24-20-25(19-23)34-33(21-24)41-32-22-26(37)14-15-29(32)36(34)39-17-9-3-2-8-16-38-35-27-10-4-6-12-30(27)40-31-13-7-5-11-28(31)35/h4,6,10,12,14-15,18,22,24-25H,2-3,5,7-9,11,13,16-17,19-21H2,1H3,(H,38,40)(H,39,41)
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n/an/a 0.890n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...

J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007795
PNG
(CHEMBL3233826)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C37H34ClN3O5.ClH/c1-19-12-20-14-21(13-19)31-28(15-20)41-27-18-23(38)8-9-24(27)34(31)39-10-3-2-4-11-40-37(46)22-16-26-33(30(43)17-22)36(45)32-25(35(26)44)6-5-7-29(32)42;/h5-9,12,16-18,20-21,42-43H,2-4,10-11,13-15H2,1H3,(H,39,41)(H,40,46);1H
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n/an/a 1.10n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
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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n/an/a 1.10n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10589
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(6-...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1|
Show InChI InChI=1S/C38H44Cl2N4/c1-24-18-25-20-26(19-24)36-35(21-25)44-34-23-28(40)13-15-31(34)38(36)42-17-9-5-3-2-4-8-16-41-37-29-10-6-7-11-32(29)43-33-22-27(39)12-14-30(33)37/h12-15,18,22-23,25-26H,2-11,16-17,19-21H2,1H3,(H,41,43)(H,42,44)
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n/an/a 1.30n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...

J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10585
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{8-[(1,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1|
Show InChI InChI=1S/C38H45ClN4/c1-25-20-26-22-27(21-25)36-35(23-26)43-34-24-28(39)16-17-31(34)38(36)41-19-11-5-3-2-4-10-18-40-37-29-12-6-8-14-32(29)42-33-15-9-7-13-30(33)37/h6,8,12,14,16-17,20,24,26-27H,2-5,7,9-11,13,15,18-19,21-23H2,1H3,(H,40,42)(H,41,43)
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n/an/a 1.40n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...

J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50108994
PNG
(CHEMBL3600555)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2ccccc2c1NCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1|
Show InChI InChI=1S/C40H49ClN4/c1-27-22-28-24-29(23-27)38-37(25-28)45-35-17-11-9-15-32(35)40(38)43-21-13-7-5-3-2-4-6-12-20-42-39-31-14-8-10-16-34(31)44-36-26-30(41)18-19-33(36)39/h9,11,15,17-19,22,26,28-29H,2-8,10,12-14,16,20-21,23-25H2,1H3,(H,42,44)(H,43,45)
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n/an/a 1.5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...

Bioorg Med Chem 23: 5156-67 (2015)


Article DOI: 10.1016/j.bmc.2015.01.031
BindingDB Entry DOI: 10.7270/Q2XS5X57
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007796
PNG
(CHEMBL3233827)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C38H36ClN3O5.ClH/c1-20-13-21-15-22(14-20)32-29(16-21)42-28-19-24(39)9-10-25(28)35(32)40-11-4-2-3-5-12-41-38(47)23-17-27-34(31(44)18-23)37(46)33-26(36(27)45)7-6-8-30(33)43;/h6-10,13,17-19,21-22,43-44H,2-5,11-12,14-16H2,1H3,(H,40,42)(H,41,47);1H
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n/an/a 1.5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50108990
PNG
(CHEMBL3600551)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1|
Show InChI InChI=1S/C42H53ClN4/c1-29-24-30-26-31(25-29)40-39(27-30)47-38-28-32(43)20-21-35(38)42(40)45-23-15-9-7-5-3-2-4-6-8-14-22-44-41-33-16-10-12-18-36(33)46-37-19-13-11-17-34(37)41/h10,12,16,18,20-21,24,28,30-31H,2-9,11,13-15,17,19,22-23,25-27H2,1H3,(H,44,46)(H,45,47)
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n/an/a 1.90n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...

Bioorg Med Chem 23: 5156-67 (2015)


Article DOI: 10.1016/j.bmc.2015.01.031
BindingDB Entry DOI: 10.7270/Q2XS5X57
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10584
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{7-[(1,...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2ccccc12 |t:1|
Show InChI InChI=1S/C37H43ClN4/c1-24-19-25-21-26(20-24)35-34(22-25)42-33-23-27(38)15-16-30(33)37(35)40-18-10-4-2-3-9-17-39-36-28-11-5-7-13-31(28)41-32-14-8-6-12-29(32)36/h5,7,11,13,15-16,19,23,25-26H,2-4,6,8-10,12,14,17-18,20-22H2,1H3,(H,39,41)(H,40,42)
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n/an/a 1.90n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...

J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM202364
PNG
(US9238626, (-)-(Ib) HCl)
Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |r,t:1|
Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)/t24-,25?/m0/s1
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US Patent
n/an/a 2.40n/an/an/an/a8.025



UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

US Patent


Assay Description
AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...

US Patent US9238626 (2016)


BindingDB Entry DOI: 10.7270/Q2T152FZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007801
PNG
(CHEMBL3233832)
Show SMILES Cl.[H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5C(=O)c6c(O)cccc6C(=O)c5c4)c3[C@]([H])(CC(C)=C1)C2 |r,c:54|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H/t24-,25+;/m0./s1
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n/an/a 2.40n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007797
PNG
(CHEMBL3233828)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C39H38ClN3O5.ClH/c1-21-14-22-16-23(15-21)33-30(17-22)43-29-20-25(40)10-11-26(29)36(33)41-12-5-3-2-4-6-13-42-39(48)24-18-28-35(32(45)19-24)38(47)34-27(37(28)46)8-7-9-31(34)44;/h7-11,14,18-20,22-23,44-45H,2-6,12-13,15-17H2,1H3,(H,41,43)(H,42,48);1H
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n/an/a 3.20n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50027470
PNG
(CHEMBL3216778)
Show SMILES Cl.Cl.Cl.Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1|
Show InChI InChI=1S/C39H46Cl2N4.4ClH/c1-25-19-26-21-27(20-25)37-36(22-26)45-35-24-29(41)14-16-32(35)39(37)43-18-10-6-4-2-3-5-9-17-42-38-30-11-7-8-12-33(30)44-34-23-28(40)13-15-31(34)38;;;;/h13-16,19,23-24,26-27H,2-12,17-18,20-22H2,1H3,(H,42,44)(H,43,45);4*1H
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n/an/a 3.30n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...

J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50108991
PNG
(CHEMBL3600552)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1|
Show InChI InChI=1S/C42H52Cl2N4/c1-28-22-29-24-30(23-28)40-39(25-29)48-38-27-32(44)17-19-35(38)42(40)46-21-13-9-7-5-3-2-4-6-8-12-20-45-41-33-14-10-11-15-36(33)47-37-26-31(43)16-18-34(37)41/h16-19,22,26-27,29-30H,2-15,20-21,23-25H2,1H3,(H,45,47)(H,46,48)
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n/an/a 3.5n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...

Bioorg Med Chem 23: 5156-67 (2015)


Article DOI: 10.1016/j.bmc.2015.01.031
BindingDB Entry DOI: 10.7270/Q2XS5X57
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM202363
PNG
(US9238626, (+/-)-(Ib) HCl)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C41H42ClN3O5/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50)
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US Patent
n/an/a 3.60n/an/an/an/a8.025



UNIVERSITAT DE BARCELONA; PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

US Patent


Assay Description
AChE inhibitory activity of compounds (Ia)-(Ie) and (-)-(Ib) and (+)-(Ib) was evaluated spectrophotometrically at 25° C. by the method of Ellma...

US Patent US9238626 (2016)


BindingDB Entry DOI: 10.7270/Q2T152FZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50007799
PNG
(CHEMBL3233830)
Show SMILES Cl.CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCCCNC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 |t:1|
Show InChI InChI=1S/C41H42ClN3O5.ClH/c1-23-16-24-18-25(17-23)35-32(19-24)45-31-22-27(42)12-13-28(31)38(35)43-14-7-5-3-2-4-6-8-15-44-41(50)26-20-30-37(34(47)21-26)40(49)36-29(39(30)48)10-9-11-33(36)46;/h9-13,16,20-22,24-25,46-47H,2-8,14-15,17-19H2,1H3,(H,43,45)(H,44,50);1H
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n/an/a 3.60n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method

J Med Chem 57: 2549-67 (2014)


Article DOI: 10.1021/jm401824w
BindingDB Entry DOI: 10.7270/Q2FX7BZ9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50108995
PNG
(CHEMBL3600556)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2ccccc2c1NCCCCCCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1|
Show InChI InChI=1S/C42H53ClN4/c1-29-24-30-26-31(25-29)40-39(27-30)47-37-19-13-11-17-34(37)42(40)45-23-15-9-7-5-3-2-4-6-8-14-22-44-41-33-16-10-12-18-36(33)46-38-28-32(43)20-21-35(38)41/h11,13,17,19-21,24,28,30-31H,2-10,12,14-16,18,22-23,25-27H2,1H3,(H,44,46)(H,45,47)
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n/an/a 3.70n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by ...

Bioorg Med Chem 23: 5156-67 (2015)


Article DOI: 10.1016/j.bmc.2015.01.031
BindingDB Entry DOI: 10.7270/Q2XS5X57
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM10588
PNG
(3-Chloro-6,7,10,11-tetrahydro-9-methyl-12-{{7-[(6-...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1NCCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12 |t:1|
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)
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n/an/a 4n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins prior substrate addition measured after 5 m...

J Med Chem 55: 661-9 (2012)


Article DOI: 10.1021/jm200840c
BindingDB Entry DOI: 10.7270/Q26974KH
More data for this
Ligand-Target Pair
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