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PubMed code 21924801

Compile data set for download or QSAR
Found 20 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
Cholinesterases


(Homo sapiens (Human))
BDBM50355819
PNG
(CHEMBL1912059)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCC[C@@H]3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)/t18-/m1/s1
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PubMed
n/an/a 0.230n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
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n/an/a 0.253n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355820
PNG
(CHEMBL1912058)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCC[C@H]3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)/t18-/m0/s1
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n/an/a 0.471n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50231951
PNG
(2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-23,27-28,40,43-44H,5-10,15-18,24-26,29-30H2,1-4H3
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n/an/a 1.55n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355818
PNG
(CHEMBL1912060)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCc3cccs3)c3CCCCc3nc2c1
Show InChI InChI=1S/C25H30ClN3OS/c26-18-12-13-21-23(17-18)29-22-10-3-2-9-20(22)25(21)28-15-6-14-27-24(30)11-4-1-7-19-8-5-16-31-19/h5,8,12-13,16-17H,1-4,6-7,9-11,14-15H2,(H,27,30)(H,28,29)
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n/an/a 2.66n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10512
PNG
(CHEMBL194823 | N-{3-[(6-chloro-1,2,3,4-tetrahydroa...)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCC3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)
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n/an/a 10.8n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355820
PNG
(CHEMBL1912058)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCC[C@H]3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)/t18-/m0/s1
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n/an/a 12.1n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355819
PNG
(CHEMBL1912059)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCC[C@@H]3CCSS3)c3CCCCc3nc2c1
Show InChI InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)/t18-/m1/s1
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n/an/a 12.6n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355818
PNG
(CHEMBL1912060)
Show SMILES Clc1ccc2c(NCCCNC(=O)CCCCc3cccs3)c3CCCCc3nc2c1
Show InChI InChI=1S/C25H30ClN3OS/c26-18-12-13-21-23(17-18)29-22-10-3-2-9-20(22)25(21)28-15-6-14-27-24(30)11-4-1-7-19-8-5-16-31-19/h5,8,12-13,16-17H,1-4,6-7,9-11,14-15H2,(H,27,30)(H,28,29)
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n/an/a 30.6n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355816
PNG
(CHEMBL1912062)
Show SMILES CCN(CCCCCCNC(=O)CCCCC1CCSS1)Cc1ccccc1OC
Show InChI InChI=1S/C24H40N2O2S2/c1-3-26(20-21-12-6-8-14-23(21)28-2)18-11-5-4-10-17-25-24(27)15-9-7-13-22-16-19-29-30-22/h6,8,12,14,22H,3-5,7,9-11,13,15-20H2,1-2H3,(H,25,27)
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n/an/a 256n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 301n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355821
PNG
(CHEMBL1912063)
Show SMILES COc1cccc(c1)C(C)N(C)CCCNC(=O)CCCCC1CCSS1
Show InChI InChI=1S/C21H34N2O2S2/c1-17(18-8-6-9-19(16-18)25-3)23(2)14-7-13-22-21(24)11-5-4-10-20-12-15-26-27-20/h6,8-9,16-17,20H,4-5,7,10-15H2,1-3H3,(H,22,24)
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n/an/a 398n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50231951
PNG
(2,5-bis(6-((2-methoxybenzyl)(ethyl)amino)hexylamin...)
Show SMILES CCN(CCCCCCNc1cc(O)c(cc1O)N=CCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
Show InChI InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-23,27-28,40,43-44H,5-10,15-18,24-26,29-30H2,1-4H3
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n/an/a 1.44E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355816
PNG
(CHEMBL1912062)
Show SMILES CCN(CCCCCCNC(=O)CCCCC1CCSS1)Cc1ccccc1OC
Show InChI InChI=1S/C24H40N2O2S2/c1-3-26(20-21-12-6-8-14-23(21)28-2)18-11-5-4-10-17-25-24(27)15-9-7-13-22-16-19-29-30-22/h6,8,12,14,22H,3-5,7,9-11,13,15-20H2,1-2H3,(H,25,27)
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n/an/a 2.49E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES CCN(C)C(=O)Oc1cccc(c1)[C@H](C)N(C)C
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
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n/an/a 3.03E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355822
PNG
(CHEMBL1912064)
Show SMILES CC(N(C)C)c1cccc(OCCCNC(=O)CCCCC2CCSS2)c1
Show InChI InChI=1S/C21H34N2O2S2/c1-17(23(2)3)18-8-6-9-19(16-18)25-14-7-13-22-21(24)11-5-4-10-20-12-15-26-27-20/h6,8-9,16-17,20H,4-5,7,10-15H2,1-3H3,(H,22,24)
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n/an/a 2.52E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355821
PNG
(CHEMBL1912063)
Show SMILES COc1cccc(c1)C(C)N(C)CCCNC(=O)CCCCC1CCSS1
Show InChI InChI=1S/C21H34N2O2S2/c1-17(18-8-6-9-19(16-18)25-3)23(2)14-7-13-22-21(24)11-5-4-10-20-12-15-26-27-20/h6,8-9,16-17,20H,4-5,7,10-15H2,1-3H3,(H,22,24)
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n/an/a 7.41E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355822
PNG
(CHEMBL1912064)
Show SMILES CC(N(C)C)c1cccc(OCCCNC(=O)CCCCC2CCSS2)c1
Show InChI InChI=1S/C21H34N2O2S2/c1-17(23(2)3)18-8-6-9-19(16-18)25-14-7-13-22-21(24)11-5-4-10-20-12-15-26-27-20/h6,8-9,16-17,20H,4-5,7,10-15H2,1-3H3,(H,22,24)
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n/an/a 8.24E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355817
PNG
(CHEMBL1912061)
Show SMILES COc1cc2nc(Cl)nc(NCCCNC(=O)CCCCC3CCSS3)c2cc1OC
Show InChI InChI=1S/C21H29ClN4O3S2/c1-28-17-12-15-16(13-18(17)29-2)25-21(22)26-20(15)24-10-5-9-23-19(27)7-4-3-6-14-8-11-30-31-14/h12-14H,3-11H2,1-2H3,(H,23,27)(H,24,25,26)
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n/an/a 1.92E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50355817
PNG
(CHEMBL1912061)
Show SMILES COc1cc2nc(Cl)nc(NCCCNC(=O)CCCCC3CCSS3)c2cc1OC
Show InChI InChI=1S/C21H29ClN4O3S2/c1-28-17-12-15-16(13-18(17)29-2)25-21(22)26-20(15)24-10-5-9-23-19(27)7-4-3-6-14-8-11-30-31-14/h12-14H,3-11H2,1-2H3,(H,23,27)(H,24,25,26)
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n/an/a 2.05E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human serum recombinant BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay


Eur J Med Chem 46: 5435-42 (2011)


Article DOI: 10.1016/j.ejmech.2011.09.001
BindingDB Entry DOI: 10.7270/Q2ZS2WXV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%