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Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'van grol' and Initial = 'm'   
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))		BDBM50468986
PNG
(CHEMBL4282163)
Show SMILES Cl.Cl.Nc1ccc(O)c(CN2CCCC2)c1
Show InChI InChI=1S/C11H16N2O/c12-10-3-4-11(14)9(7-10)8-13-5-1-2-6-13/h3-4,7,14H,1-2,5-6,8,12H2
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 3.30E+3n/an/an/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Non-competitive inhibition of AChE in human erythrocytes using varying levels of acetylthiocholine as substrate measured for 1 min by Lineweaver-burk...

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50455616
PNG
(CHEMBL4215993)
Show SMILES CCN(CC)Cc1cc(N)ccc1O
Show InChI InChI=1S/C11H16N2O4S2/c1-2-16-4-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)
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 6.30E+3n/an/an/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human AChE using varying levels of acetylthiocholine as substrate

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468986
PNG
(CHEMBL4282163)
Show SMILES Cl.Cl.Nc1ccc(O)c(CN2CCCC2)c1
Show InChI InChI=1S/C11H16N2O/c12-10-3-4-11(14)9(7-10)8-13-5-1-2-6-13/h3-4,7,14H,1-2,5-6,8,12H2
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 7.80E+3n/an/an/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Competitive inhibition of AChE in human erythrocytes using varying levels of acetylthiocholine as substrate measured for 1 min by Lineweaver-burk plo...

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50455616
PNG
(CHEMBL4215993)
Show SMILES CCN(CC)Cc1cc(N)ccc1O
Show InChI InChI=1S/C11H16N2O4S2/c1-2-16-4-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)
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 1.60E+4n/an/an/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Competitive inhibition of AChE in human erythrocytes using varying levels of acetylthiocholine as substrate measured for 1 min by Lineweaver-burk plo...

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50455616
PNG
(CHEMBL4215993)
Show SMILES CCN(CC)Cc1cc(N)ccc1O
Show InChI InChI=1S/C11H16N2O4S2/c1-2-16-4-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)
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 3.74E+4n/an/an/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant human AChE using varying levels of acetylthiocholine as substrate

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50455616
PNG
(CHEMBL4215993)
Show SMILES CCN(CC)Cc1cc(N)ccc1O
Show InChI InChI=1S/C11H16N2O4S2/c1-2-16-4-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)
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 3.77E+4n/an/an/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Non-competitive inhibition of AChE in human erythrocytes using varying levels of acetylthiocholine as substrate measured for 1 min by Lineweaver-burk...

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468986
PNG
(CHEMBL4282163)
Show SMILES Cl.Cl.Nc1ccc(O)c(CN2CCCC2)c1
Show InChI InChI=1S/C11H16N2O/c12-10-3-4-11(14)9(7-10)8-13-5-1-2-6-13/h3-4,7,14H,1-2,5-6,8,12H2
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n/an/a 6.30E+3n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50455616
PNG
(CHEMBL4215993)
Show SMILES CCN(CC)Cc1cc(N)ccc1O
Show InChI InChI=1S/C11H16N2O4S2/c1-2-16-4-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)
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n/an/a 1.78E+4n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine as substrate by DTNB reagent based assay

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50455616
PNG
(CHEMBL4215993)
Show SMILES CCN(CC)Cc1cc(N)ccc1O
Show InChI InChI=1S/C11H16N2O4S2/c1-2-16-4-3-13-7-9-5-8-6-10(19(12,14)15)17-11(8)18-9/h5-6,13H,2-4,7H2,1H3,(H2,12,14,15)
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n/an/a 4.83E+4n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246570
PNG
(CHEMBL4081509)
Show SMILES [I-].CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1cc[n+](C)c1\C=N/O
Show InChI InChI=1S/C24H35N5O3/c1-3-4-14-29(20-22(30)25-18-21-11-7-5-8-12-21)24(31)13-9-6-10-15-28-17-16-27(2)23(28)19-26-32/h5,7-8,11-12,16-17,19H,3-4,6,9-10,13-15,18,20H2,1-2H3,(H,25,30)/p+1
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n/an/a 5.00E+4n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincu...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468994
PNG
(CHEMBL4280848)
Show SMILES Cl.Cl.CCCCN(C)Cc1cc(N)ccc1O
Show InChI InChI=1S/C12H20N2O/c1-3-4-7-14(2)9-10-8-11(13)5-6-12(10)15/h5-6,8,15H,3-4,7,9,13H2,1-2H3
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n/an/a 1.25E+5n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468990
PNG
(CHEMBL4285213)
Show SMILES Cl.Cl.CCCN(CCC)Cc1cc(N)ccc1O
Show InChI InChI=1S/C13H22N2O/c1-3-7-15(8-4-2)10-11-9-12(14)5-6-13(11)16/h5-6,9,16H,3-4,7-8,10,14H2,1-2H3
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n/an/a 1.31E+5n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246567
PNG
(CHEMBL4063984)
Show SMILES COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2ccnc2\C=N\O)cc1
Show InChI InChI=1S/C27H33N5O4/c1-36-24-13-11-23(12-14-24)20-32(21-26(33)29-18-22-8-4-2-5-9-22)27(34)10-6-3-7-16-31-17-15-28-25(31)19-30-35/h2,4-5,8-9,11-15,17,19,35H,3,6-7,10,16,18,20-21H2,1H3,(H,29,33)/b30-19+
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n/an/a 1.80E+5n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincu...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468997
PNG
(CHEMBL4294906)
Show SMILES Cl.Cl.Nc1ccc(O)c(CN2CCOCC2)c1
Show InChI InChI=1S/C11H16N2O2/c12-10-1-2-11(14)9(7-10)8-13-3-5-15-6-4-13/h1-2,7,14H,3-6,8,12H2
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n/an/a 2.71E+5n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468993
PNG
(CHEMBL4292574)
Show SMILES Cl.Cl.CNCc1cc(N)ccc1O
Show InChI InChI=1S/C8H12N2O/c1-10-5-6-4-7(9)2-3-8(6)11/h2-4,10-11H,5,9H2,1H3
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n/an/a 3.34E+5n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468998
PNG
(CHEMBL4288558)
Show SMILES Cl.Cl.Nc1ccc(O)c(CN2CCCCC2)c1
Show InChI InChI=1S/C12H18N2O/c13-11-4-5-12(15)10(8-11)9-14-6-2-1-3-7-14/h4-5,8,15H,1-3,6-7,9,13H2
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n/an/a 4.56E+5n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468989
PNG
(CHEMBL4286677)
Show SMILES Cl.Cl.Nc1ccc(O)c(Cn2ccnc2)c1
Show InChI InChI=1S/C10H11N3O/c11-9-1-2-10(14)8(5-9)6-13-4-3-12-7-13/h1-5,7,14H,6,11H2
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n/an/a 4.83E+5n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468991
PNG
(CHEMBL4283986)
Show SMILES Cl.Cl.CCCCCN(C)Cc1cc(N)ccc1O
Show InChI InChI=1S/C13H22N2O/c1-3-4-5-8-15(2)10-11-9-12(14)6-7-13(11)16/h6-7,9,16H,3-5,8,10,14H2,1-2H3
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n/an/a 8.05E+5n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468988
PNG
(CHEMBL4292399)
Show SMILES Cl.Cl.Nc1ccc(O)c(Cn2cccn2)c1
Show InChI InChI=1S/C10H11N3O/c11-9-2-3-10(14)8(6-9)7-13-5-1-4-12-13/h1-6,14H,7,11H2
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n/an/a 8.45E+5n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468999
PNG
(CHEMBL4284261)
Show SMILES Cl.Cl.CCN(C)Cc1cc(N)ccc1O
Show InChI InChI=1S/C10H16N2O/c1-3-12(2)7-8-6-9(11)4-5-10(8)13/h4-6,13H,3,7,11H2,1-2H3
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n/an/a 9.65E+5n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246565
PNG
(CHEMBL4068829)
Show SMILES [I-].COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCn2cc[n+](C)c2\C=N/O)cc1
Show InChI InChI=1S/C24H35N5O4/c1-19(2)26-22(30)18-29(17-20-9-11-21(33-4)12-10-20)24(31)8-6-5-7-13-28-15-14-27(3)23(28)16-25-32/h9-12,14-16,19H,5-8,13,17-18H2,1-4H3,(H,26,30)/p+1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincu...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246568
PNG
(CHEMBL4096126)
Show SMILES [I-].CCCCN(CC(=O)NC(C)C)C(=O)CCCCCn1cc[n+](C)c1\C=N/O
Show InChI InChI=1S/C20H35N5O3/c1-5-6-11-25(16-18(26)22-17(2)3)20(27)10-8-7-9-12-24-14-13-23(4)19(24)15-21-28/h13-15,17H,5-12,16H2,1-4H3,(H,22,26)/p+1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincu...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246585
PNG
(CHEMBL4090842)
Show SMILES COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCn2ccnc2\C=N\O)cc1
Show InChI InChI=1S/C23H33N5O4/c1-18(2)26-22(29)17-28(16-19-8-10-20(32-3)11-9-19)23(30)7-5-4-6-13-27-14-12-24-21(27)15-25-31/h8-12,14-15,18,31H,4-7,13,16-17H2,1-3H3,(H,26,29)/b25-15+
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n/an/a>1.00E+6n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincu...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246602
PNG
(CHEMBL4072579)
Show SMILES COCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1ccnc1\C=N\O
Show InChI InChI=1S/C22H31N5O4/c1-31-15-14-27(18-21(28)24-16-19-8-4-2-5-9-19)22(29)10-6-3-7-12-26-13-11-23-20(26)17-25-30/h2,4-5,8-9,11,13,17,30H,3,6-7,10,12,14-16,18H2,1H3,(H,24,28)/b25-17+
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n/an/a>1.00E+6n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincu...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246606
PNG
(CHEMBL4099486)
Show SMILES COCCN(CC(=O)NC(C)C)C(=O)CCCCCn1ccnc1\C=N\O
Show InChI InChI=1S/C18H31N5O4/c1-15(2)21-17(24)14-23(11-12-27-3)18(25)7-5-4-6-9-22-10-8-19-16(22)13-20-26/h8,10,13,15,26H,4-7,9,11-12,14H2,1-3H3,(H,21,24)/b20-13+
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n/an/a>1.00E+6n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincu...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246559
PNG
(CHEMBL4059560)
Show SMILES [I-].COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2cc[n+](C)c2\C=N/O)cc1
Show InChI InChI=1S/C28H35N5O4/c1-31-17-18-32(27(31)20-30-36)16-8-4-7-11-28(35)33(21-24-12-14-25(37-2)15-13-24)22-26(34)29-19-23-9-5-3-6-10-23/h3,5-6,9-10,12-15,17-18,20H,4,7-8,11,16,19,21-22H2,1-2H3,(H,29,34)/p+1
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n/an/a>1.00E+6n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincu...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246558
PNG
(CHEMBL4069847)
Show SMILES CCCCN(CC(=O)NC(C)C)C(=O)CCCCCn1ccnc1\C=N\O
Show InChI InChI=1S/C19H33N5O3/c1-4-5-11-24(15-18(25)22-16(2)3)19(26)9-7-6-8-12-23-13-10-20-17(23)14-21-27/h10,13-14,16,27H,4-9,11-12,15H2,1-3H3,(H,22,25)/b21-14+
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n/an/a>1.00E+6n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincu...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246564
PNG
(CHEMBL4091748)
Show SMILES CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1ccnc1\C=N\O
Show InChI InChI=1S/C23H33N5O3/c1-2-3-14-28(19-22(29)25-17-20-10-6-4-7-11-20)23(30)12-8-5-9-15-27-16-13-24-21(27)18-26-31/h4,6-7,10-11,13,16,18,31H,2-3,5,8-9,12,14-15,17,19H2,1H3,(H,25,29)/b26-18+
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n/an/a>1.00E+6n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincu...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468996
PNG
(CHEMBL4282360)
Show SMILES Cl.Cl.CCCCCCN(C)Cc1cc(N)ccc1O
Show InChI InChI=1S/C14H24N2O/c1-3-4-5-6-9-16(2)11-12-10-13(15)7-8-14(12)17/h7-8,10,17H,3-6,9,11,15H2,1-2H3
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n/an/a 1.05E+6n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468987
PNG
(CHEMBL4288742)
Show SMILES Cl.Cl.CCCN(C)Cc1cc(N)ccc1O
Show InChI InChI=1S/C11H18N2O/c1-3-6-13(2)8-9-7-10(12)4-5-11(9)14/h4-5,7,14H,3,6,8,12H2,1-2H3
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n/an/a 1.15E+6n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50468992
PNG
(CHEMBL4276921)
Show SMILES Cl.Cl.CN(C)Cc1cc(N)ccc1O
Show InChI InChI=1S/C9H14N2O/c1-11(2)6-7-5-8(10)3-4-9(7)12/h3-5,12H,6,10H2,1-2H3
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n/an/a 1.54E+6n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Inhibition of AChE in human erythrocytes using acetylthiocholine as substrate measured for 1 min

Eur J Med Chem 157: 151-160 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.016
BindingDB Entry DOI: 10.7270/Q2FF3W3C
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246558
PNG
(CHEMBL4069847)
Show SMILES CCCCN(CC(=O)NC(C)C)C(=O)CCCCCn1ccnc1\C=N\O
Show InChI InChI=1S/C19H33N5O3/c1-4-5-11-24(15-18(25)22-16(2)3)19(26)9-7-6-8-12-23-13-10-20-17(23)14-21-27/h10,13-14,16,27H,4-9,11-12,15H2,1-3H3,(H,22,25)/b21-14+
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n/an/an/a 1.96E+6n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246559
PNG
(CHEMBL4059560)
Show SMILES [I-].COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2cc[n+](C)c2\C=N/O)cc1
Show InChI InChI=1S/C28H35N5O4/c1-31-17-18-32(27(31)20-30-36)16-8-4-7-11-28(35)33(21-24-12-14-25(37-2)15-13-24)22-26(34)29-19-23-9-5-3-6-10-23/h3,5-6,9-10,12-15,17-18,20H,4,7-8,11,16,19,21-22H2,1-2H3,(H,29,34)/p+1
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n/an/an/a 1.70E+4n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of tabun inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246564
PNG
(CHEMBL4091748)
Show SMILES CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1ccnc1\C=N\O
Show InChI InChI=1S/C23H33N5O3/c1-2-3-14-28(19-22(29)25-17-20-10-6-4-7-11-20)23(30)12-8-5-9-15-27-16-13-24-21(27)18-26-31/h4,6-7,10-11,13,16,18,31H,2-3,5,8-9,12,14-15,17,19H2,1H3,(H,25,29)/b26-18+
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n/an/an/a 8.16E+5n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of VX inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addi...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246565
PNG
(CHEMBL4068829)
Show SMILES [I-].COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCn2cc[n+](C)c2\C=N/O)cc1
Show InChI InChI=1S/C24H35N5O4/c1-19(2)26-22(30)18-29(17-20-9-11-21(33-4)12-10-20)24(31)8-6-5-7-13-28-15-14-27(3)23(28)16-25-32/h9-12,14-16,19H,5-8,13,17-18H2,1-4H3,(H,26,30)/p+1
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n/an/an/a 1.16E+5n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of VX inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addi...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246559
PNG
(CHEMBL4059560)
Show SMILES [I-].COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2cc[n+](C)c2\C=N/O)cc1
Show InChI InChI=1S/C28H35N5O4/c1-31-17-18-32(27(31)20-30-36)16-8-4-7-11-28(35)33(21-24-12-14-25(37-2)15-13-24)22-26(34)29-19-23-9-5-3-6-10-23/h3,5-6,9-10,12-15,17-18,20H,4,7-8,11,16,19,21-22H2,1-2H3,(H,29,34)/p+1
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n/an/an/a 5.20E+4n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of VX inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addi...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50333779
PNG
(1,3-Bis(4-(Hydroxyimino-methyl)-pyridinium)-2-oxap...)
Show SMILES O=NCc1cc[n+](COC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
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n/an/an/a 2.74E+4n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of VX inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addi...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246566
PNG
(CHEMBL4079076)
Show SMILES [Cl-].[Cl-].NC(=O)c1cc[n+](COC[n+]2ccc(\C=N\O)cc2)cc1
Show InChI InChI=1S/C14H14N4O3/c15-14(19)13-3-7-18(8-4-13)11-21-10-17-5-1-12(2-6-17)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2
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n/an/an/a 1.15E+4n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of VX inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addi...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246564
PNG
(CHEMBL4091748)
Show SMILES CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1ccnc1\C=N\O
Show InChI InChI=1S/C23H33N5O3/c1-2-3-14-28(19-22(29)25-17-20-10-6-4-7-11-20)23(30)12-8-5-9-15-27-16-13-24-21(27)18-26-31/h4,6-7,10-11,13,16,18,31H,2-3,5,8-9,12,14-15,17,19H2,1H3,(H,25,29)/b26-18+
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n/an/an/a 1.20E+6n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246585
PNG
(CHEMBL4090842)
Show SMILES COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCn2ccnc2\C=N\O)cc1
Show InChI InChI=1S/C23H33N5O4/c1-18(2)26-22(29)17-28(16-19-8-10-20(32-3)11-9-19)23(30)7-5-4-6-13-27-14-12-24-21(27)15-25-31/h8-12,14-15,18,31H,4-7,13,16-17H2,1-3H3,(H,26,29)/b25-15+
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n/an/an/a 5.27E+5n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246602
PNG
(CHEMBL4072579)
Show SMILES COCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1ccnc1\C=N\O
Show InChI InChI=1S/C22H31N5O4/c1-31-15-14-27(18-21(28)24-16-19-8-4-2-5-9-19)22(29)10-6-3-7-12-26-13-11-23-20(26)17-25-30/h2,4-5,8-9,11,13,17,30H,3,6-7,10,12,14-16,18H2,1H3,(H,24,28)/b25-17+
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n/an/an/a 1.66E+6n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246565
PNG
(CHEMBL4068829)
Show SMILES [I-].COc1ccc(CN(CC(=O)NC(C)C)C(=O)CCCCCn2cc[n+](C)c2\C=N/O)cc1
Show InChI InChI=1S/C24H35N5O4/c1-19(2)26-22(30)18-29(17-20-9-11-21(33-4)12-10-20)24(31)8-6-5-7-13-28-15-14-27(3)23(28)16-25-32/h9-12,14-16,19H,5-8,13,17-18H2,1-4H3,(H,26,30)/p+1
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n/an/an/a 8.20E+4n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246568
PNG
(CHEMBL4096126)
Show SMILES [I-].CCCCN(CC(=O)NC(C)C)C(=O)CCCCCn1cc[n+](C)c1\C=N/O
Show InChI InChI=1S/C20H35N5O3/c1-5-6-11-25(16-18(26)22-17(2)3)20(27)10-8-7-9-12-24-14-13-23(4)19(24)15-21-28/h13-15,17H,5-12,16H2,1-4H3,(H,22,26)/p+1
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n/an/an/a 2.13E+5n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246570
PNG
(CHEMBL4081509)
Show SMILES [I-].CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1cc[n+](C)c1\C=N/O
Show InChI InChI=1S/C24H35N5O3/c1-3-4-14-29(20-22(30)25-18-21-11-7-5-8-12-21)24(31)13-9-6-10-15-28-17-16-27(2)23(28)19-26-32/h5,7-8,11-12,16-17,19H,3-4,6,9-10,13-15,18,20H2,1-2H3,(H,25,30)/p+1
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n/an/an/a 3.52E+5n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50011780
PNG
(2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium ch...)
Show SMILES C[n+]1ccccc1CN=O
Show InChI InChI=1S/C7H9N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-5H,6H2,1H3/q+1
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n/an/an/a 2.76E+4n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50333779
PNG
(1,3-Bis(4-(Hydroxyimino-methyl)-pyridinium)-2-oxap...)
Show SMILES O=NCc1cc[n+](COC[n+]2ccc(CN=O)cc2)cc1
Show InChI InChI=1S/C14H16N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-8H,9-12H2/q+2
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n/an/an/a 3.13E+4n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246558
PNG
(CHEMBL4069847)
Show SMILES CCCCN(CC(=O)NC(C)C)C(=O)CCCCCn1ccnc1\C=N\O
Show InChI InChI=1S/C19H33N5O3/c1-4-5-11-24(15-18(25)22-16(2)3)19(26)9-7-6-8-12-23-13-10-20-17(23)14-21-27/h10,13-14,16,27H,4-9,11-12,15H2,1-3H3,(H,22,25)/b21-14+
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n/an/an/a 1.14E+6n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of cyclosarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substr...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246567
PNG
(CHEMBL4063984)
Show SMILES COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2ccnc2\C=N\O)cc1
Show InChI InChI=1S/C27H33N5O4/c1-36-24-13-11-23(12-14-24)20-32(21-26(33)29-18-22-8-4-2-5-9-22)27(34)10-6-3-7-16-31-17-15-28-25(31)19-30-35/h2,4-5,8-9,11-15,17,19,35H,3,6-7,10,16,18,20-21H2,1H3,(H,29,33)/b30-19+
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n/an/an/a 2.74E+5n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of cyclosarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substr...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246564
PNG
(CHEMBL4091748)
Show SMILES CCCCN(CC(=O)NCc1ccccc1)C(=O)CCCCCn1ccnc1\C=N\O
Show InChI InChI=1S/C23H33N5O3/c1-2-3-14-28(19-22(29)25-17-20-10-6-4-7-11-20)23(30)12-8-5-9-15-27-16-13-24-21(27)18-26-31/h4,6-7,10-11,13,16,18,31H,2-3,5,8-9,12,14-15,17,19H2,1H3,(H,25,29)/b26-18+
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n/an/an/a 2.29E+5n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of cyclosarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substr...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50246606
PNG
(CHEMBL4099486)
Show SMILES COCCN(CC(=O)NC(C)C)C(=O)CCCCCn1ccnc1\C=N\O
Show InChI InChI=1S/C18H31N5O4/c1-15(2)21-17(24)14-23(11-12-27-3)18(25)7-5-4-6-9-22-10-8-19-16(22)13-20-26/h8,10,13,15,26H,4-7,9,11-12,14H2,1-3H3,(H,21,24)/b20-13+
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n/an/an/a 1.47E+6n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of cyclosarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substr...

J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
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