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Compile Data Set for Download or QSAR

Found 2894 hits Enz. Inhib. hit(s) with Target = 'Butyrylcholinesterase (BChE)'   
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
Cholinesterase


(Homo sapiens (human))
BDBM29403
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 14)
Show SMILES CCOC(=O)C1C(c2ccncc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C21H24N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-8-10-23-11-9-13)19(22)14-6-4-5-7-15(14)25-20/h8-11,16-17H,3-7H2,1-2H3,(H2,22,25)
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n/an/a>1.00E+5n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
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 36n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (human))
BDBM29390
PNG
(CHEMBL218939 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H25N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10,17-18H,3,7-8,11-12H2,1-2H3,(H2,23,25)
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n/an/a>1.00E+5n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM29391
PNG
(CHEMBL219172 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccc(F)cc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H24FN3O2/c1-3-28-22(27)17-12(2)25-21-19(18(17)13-8-10-14(23)11-9-13)20(24)15-6-4-5-7-16(15)26-21/h8-11,17-18H,3-7H2,1-2H3,(H2,24,26)
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n/an/a>1.00E+5n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM29392
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 3)
Show SMILES CCOC(=O)C1C(c2ccccc2C(F)(F)F)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H24F3N3O2/c1-3-31-22(30)17-12(2)28-21-19(20(27)14-9-5-7-11-16(14)29-21)18(17)13-8-4-6-10-15(13)23(24,25)26/h4,6,8,10,17-18H,3,5,7,9,11H2,1-2H3,(H2,27,29)
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n/an/a>1.00E+5n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM29393
PNG
(CHEMBL219400 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2[N+]([O-])=O)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H24N4O4/c1-3-30-22(27)17-12(2)24-21-19(20(23)13-8-4-6-10-15(13)25-21)18(17)14-9-5-7-11-16(14)26(28)29/h5,7,9,11,17-18H,3-4,6,8,10H2,1-2H3,(H2,23,25)
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n/an/a 4.80E+3n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM29394
PNG
(CHEMBL220294 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2cccc(c2)[N+]([O-])=O)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H24N4O4/c1-3-30-22(27)17-12(2)24-21-19(20(23)15-9-4-5-10-16(15)25-21)18(17)13-7-6-8-14(11-13)26(28)29/h6-8,11,17-18H,3-5,9-10H2,1-2H3,(H2,23,25)
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n/an/a>1.00E+5n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM29395
PNG
(CHEMBL219405 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccc(cc2)[N+]([O-])=O)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C22H24N4O4/c1-3-30-22(27)17-12(2)24-21-19(20(23)15-6-4-5-7-16(15)25-21)18(17)13-8-10-14(11-9-13)26(28)29/h8-11,17-18H,3-7H2,1-2H3,(H2,23,25)
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n/an/a 3.44E+4n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM29396
PNG
(CHEMBL219406 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccc(C)cc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H27N3O2/c1-4-28-23(27)18-14(3)25-22-20(19(18)15-11-9-13(2)10-12-15)21(24)16-7-5-6-8-17(16)26-22/h9-12,18-19H,4-8H2,1-3H3,(H2,24,26)
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n/an/a>1.00E+5n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM29397
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 8)
Show SMILES CCOC(=O)C1C(c2ccc(cc2)-c2ccccc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C28H29N3O2/c1-3-33-28(32)23-17(2)30-27-25(26(29)21-11-7-8-12-22(21)31-27)24(23)20-15-13-19(14-16-20)18-9-5-4-6-10-18/h4-6,9-10,13-16,23-24H,3,7-8,11-12H2,1-2H3,(H2,29,31)
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n/an/a>1.00E+5n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM29398
PNG
(CHEMBL436302 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2OC)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)15-10-6-8-12-17(15)28-3)21(24)14-9-5-7-11-16(14)26-22/h6,8,10,12,18-19H,4-5,7,9,11H2,1-3H3,(H2,24,26)
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n/an/a>1.00E+5n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM29399
PNG
(CHEMBL218940 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2cccc(OC)c2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-8-7-9-15(12-14)28-3)21(24)16-10-5-6-11-17(16)26-22/h7-9,12,18-19H,4-6,10-11H2,1-3H3,(H2,24,26)
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n/an/a>1.00E+5n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM29400
PNG
(CHEMBL374184 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccc(OC)cc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-9-11-15(28-3)12-10-14)21(24)16-7-5-6-8-17(16)26-22/h9-12,18-19H,4-8H2,1-3H3,(H2,24,26)
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n/an/a>1.00E+5n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM29401
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 12)
Show SMILES CCOC(=O)C1C(c2ccc(OC)c(OC)c2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C24H29N3O4/c1-5-31-24(28)19-13(2)26-23-21(22(25)15-8-6-7-9-16(15)27-23)20(19)14-10-11-17(29-3)18(12-14)30-4/h10-12,19-20H,5-9H2,1-4H3,(H2,25,27)
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n/an/a>1.00E+5n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM29402
PNG
(tacrine-dihydropyridine hybrid (tacripyrine), 13)
Show SMILES CCOC(=O)C1C(c2cccnc2)c2c(N)c3CCCCc3nc2N=C1C
Show InChI InChI=1S/C21H24N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-7-6-10-23-11-13)19(22)14-8-4-5-9-15(14)25-20/h6-7,10-11,16-17H,3-5,8-9H2,1-2H3,(H2,22,25)
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n/an/a>1.00E+5n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards BuChE was determined following the method of Ellman using BuChE from human serum and butyrylthiochol...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM91724
PNG
(Carbacylamidophosphate, 1b)
Show SMILES Clc1ccc(cc1)C(=O)NP(=O)(N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C15H21ClN3O4P/c16-14-3-1-13(2-4-14)15(20)17-24(21,18-5-9-22-10-6-18)19-7-11-23-12-8-19/h1-4H,5-12H2,(H,17,20,21)
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n/an/a 9.98E+6 5.06E+6n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.


J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM91728
PNG
(Carbacylamidophosphate, 3b)
Show SMILES O=C(NP(=O)(N1CCOCC1)N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C15H22N3O4P/c19-15(14-4-2-1-3-5-14)16-23(20,17-6-10-21-11-7-17)18-8-12-22-13-9-18/h1-5H,6-13H2,(H,16,19,20)
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n/an/a 5.56E+7 7.68E+7n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.


J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM91730
PNG
(Carbacylamidophosphate, 4b)
Show SMILES Cc1ccc(cc1)C(=O)NP(=O)(N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C16H24N3O4P/c1-14-2-4-15(5-3-14)16(20)17-24(21,18-6-10-22-11-7-18)19-8-12-23-13-9-19/h2-5H,6-13H2,1H3,(H,17,20,21)
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n/an/a 1.67E+7 3.36E+7n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.


J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM91723
PNG
(Carbacylamidophosphate, 1a)
Show SMILES Clc1ccc(cc1)C(=O)NP(Cl)(Cl)=O
Show InChI InChI=1S/C7H5Cl3NO2P/c8-6-3-1-5(2-4-6)7(12)11-14(9,10)13/h1-4H,(H,11,12,13)
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n/an/a 9.20E+5 4.30E+7n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.


J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM91725
PNG
(Carbacylamidophosphate, 2a)
Show SMILES ClP(Cl)(=O)NC(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C7H5BrCl2NO2P/c8-6-3-1-5(2-4-6)7(12)11-14(9,10)13/h1-4H,(H,11,12,13)
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n/an/a 6.50E+5 2.10E+6n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.


J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM91727
PNG
(Carbacylamidophosphate, 3a)
Show SMILES ClP(Cl)(=O)NC(=O)c1ccccc1
Show InChI InChI=1S/C7H6Cl2NO2P/c8-13(9,12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H,10,11,12)
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n/an/a 4.80E+6 1.80E+7n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.


J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM91726
PNG
(Carbacylamidophosphate, 2b)
Show SMILES Brc1ccc(cc1)C(=O)NP(=O)(N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C15H21BrN3O4P/c16-14-3-1-13(2-4-14)15(20)17-24(21,18-5-9-22-10-6-18)19-7-11-23-12-8-19/h1-4H,5-12H2,(H,17,20,21)
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n/an/a 5.24E+6 4.37E+6n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.


J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM91729
PNG
(Carbacylamidophosphate, 4a)
Show SMILES Cc1ccc(cc1)C(=O)NP(Cl)(Cl)=O
Show InChI InChI=1S/C8H8Cl2NO2P/c1-6-2-4-7(5-3-6)8(12)11-14(9,10)13/h2-5H,1H3,(H,11,12,13)
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n/an/a 1.20E+6 8.90E+6n/an/an/a7.437



Tarbiat Modares University



Assay Description
In-vitro and vivo using AChE and BuChE enzyme.


J Enzyme Inhib Med Chem 24: 566-76 (2009)


Article DOI: 10.1080/14756360802316971
BindingDB Entry DOI: 10.7270/Q2VT1QPP
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
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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7 -46.5n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


J Med Chem 49: 3421-5 (2006)


Article DOI: 10.1021/jm060257t
BindingDB Entry DOI: 10.7270/Q2WW7FWB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (human))
BDBM10595
PNG
((9E)-7-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)hep...)
Show SMILES COC(=O)C12CC(CC(C=C(C)C1)C2=CC)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C34H47N3O2/c1-4-29-25-20-24(2)22-34(29,33(38)39-3)23-26(21-25)35-18-12-6-5-7-13-19-36-32-27-14-8-10-16-30(27)37-31-17-11-9-15-28(31)32/h4,8,10,14,16,20,25-26,35H,5-7,9,11-13,15,17-19,21-23H2,1-3H3,(H,36,37)/b29-4+
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19.5 -44.0n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


J Med Chem 49: 3421-5 (2006)


Article DOI: 10.1021/jm060257t
BindingDB Entry DOI: 10.7270/Q2WW7FWB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10593
PNG
((9E)-N1-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)he...)
Show SMILES CC=C1C2C=C(C)CC1(N)CC(NCCCCCCCNc1c3CCCCc3nc3ccccc13)C2(C)C
Show InChI InChI=1S/C34H50N4/c1-5-27-28-21-24(2)22-34(27,35)23-31(33(28,3)4)36-19-13-7-6-8-14-20-37-32-25-15-9-11-17-29(25)38-30-18-12-10-16-26(30)32/h5,9,11,15,17,21,28,31,36H,6-8,10,12-14,16,18-20,22-23,35H2,1-4H3,(H,37,38)/b27-5+
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20.8 -43.8n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


J Med Chem 49: 3421-5 (2006)


Article DOI: 10.1021/jm060257t
BindingDB Entry DOI: 10.7270/Q2WW7FWB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10594
PNG
((9E)-N1-(7-(1,2,3,4-Tetrahydroacridin-9-ylamino)he...)
Show SMILES CC=C1C2CC(CC1(N)CC(C)=C2)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C32H46N4/c1-3-28-24-19-23(2)21-32(28,33)22-25(20-24)34-17-11-5-4-6-12-18-35-31-26-13-7-9-15-29(26)36-30-16-10-8-14-27(30)31/h3,7,9,13,15,19,24-25,34H,4-6,8,10-12,14,16-18,20-22,33H2,1-2H3,(H,35,36)/b28-3+
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30.8 -42.9n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


J Med Chem 49: 3421-5 (2006)


Article DOI: 10.1021/jm060257t
BindingDB Entry DOI: 10.7270/Q2WW7FWB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10597
PNG
((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...)
Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N
Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
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120 -39.5n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


J Med Chem 49: 3421-5 (2006)


Article DOI: 10.1021/jm060257t
BindingDB Entry DOI: 10.7270/Q2WW7FWB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10441
PNG
((+)-Huperzine A | (+/-)Huperzine A | (-)-Huperzine...)
Show SMILES C\C=C1/C2Cc3[nH]c(=O)ccc3C1(N)CC(C)=C2
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+
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>1.00E+3>-34.2n/an/an/an/an/a8.025



Universita di Siena



Assay Description
The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...


J Med Chem 49: 3421-5 (2006)


Article DOI: 10.1021/jm060257t
BindingDB Entry DOI: 10.7270/Q2WW7FWB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10951
PNG
((2S,6R)-3-methyl-8-oxa-3-azatricyclo[7.4.0.0^{2,6}...)
Show SMILES CNC(=O)Oc1cccc2[C@@H]3[C@@H](CCN3C)COc12
Show InChI InChI=1S/C14H18N2O3/c1-15-14(17)19-11-5-3-4-10-12-9(6-7-16(12)2)8-18-13(10)11/h3-5,9,12H,6-8H2,1-2H3,(H,15,17)/t9-,12-/m0/s1
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n/an/a 59.4n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 47: 5945-52 (2004)


Article DOI: 10.1021/jm049782n
BindingDB Entry DOI: 10.7270/Q2668BD3
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10952
PNG
((2S,6R)-3-methyl-3-azatricyclo[7.4.0.0^{2,6}]tride...)
Show SMILES CNC(=O)Oc1cccc2[C@@H]3[C@@H](CCN3C)CCc12
Show InChI InChI=1S/C15H20N2O2/c1-16-15(18)19-13-5-3-4-12-11(13)7-6-10-8-9-17(2)14(10)12/h3-5,10,14H,6-9H2,1-2H3,(H,16,18)/t10-,14+/m1/s1
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n/an/a 24.5n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 47: 5945-52 (2004)


Article DOI: 10.1021/jm049782n
BindingDB Entry DOI: 10.7270/Q2668BD3
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10953
PNG
((2S,6R)-3-methyl-8-thia-3-azatricyclo[7.4.0.0^{2,6...)
Show SMILES CNC(=O)Oc1cccc2[C@@H]3[C@@H](CCN3C)CSc12
Show InChI InChI=1S/C14H18N2O2S/c1-15-14(17)18-11-5-3-4-10-12-9(6-7-16(12)2)8-19-13(10)11/h3-5,9,12H,6-8H2,1-2H3,(H,15,17)/t9-,12-/m0/s1
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n/an/a 10.5n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 47: 5945-52 (2004)


Article DOI: 10.1021/jm049782n
BindingDB Entry DOI: 10.7270/Q2668BD3
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10954
PNG
((2S,6R)-3-methyl-8-oxa-3-azatricyclo[7.4.0.0^{2,6}...)
Show SMILES CC(NC(=O)Oc1cccc2[C@@H]3[C@@H](CCN3C)COc12)c1ccccc1
Show InChI InChI=1S/C21H24N2O3/c1-14(15-7-4-3-5-8-15)22-21(24)26-18-10-6-9-17-19-16(11-12-23(19)2)13-25-20(17)18/h3-10,14,16,19H,11-13H2,1-2H3,(H,22,24)/t14?,16-,19-/m0/s1
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n/an/a 209n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 47: 5945-52 (2004)


Article DOI: 10.1021/jm049782n
BindingDB Entry DOI: 10.7270/Q2668BD3
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10955
PNG
((2S,6R)-3-methyl-8-oxa-3-azatricyclo[7.4.0.0^{2,6}...)
Show SMILES CCCCCCCNC(=O)Oc1cccc2[C@@H]3[C@@H](CCN3C)COc12
Show InChI InChI=1S/C20H30N2O3/c1-3-4-5-6-7-12-21-20(23)25-17-10-8-9-16-18-15(11-13-22(18)2)14-24-19(16)17/h8-10,15,18H,3-7,11-14H2,1-2H3,(H,21,23)/t15-,18-/m0/s1
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n/an/a 1.26n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 47: 5945-52 (2004)


Article DOI: 10.1021/jm049782n
BindingDB Entry DOI: 10.7270/Q2668BD3
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10956
PNG
((2S,6R)-3-methyl-8-oxa-3-azatricyclo[7.4.0.0^{2,6}...)
Show SMILES CCNC(=O)Oc1cccc2[C@@H]3[C@@H](CCN3C)COc12
Show InChI InChI=1S/C15H20N2O3/c1-3-16-15(18)20-12-6-4-5-11-13-10(7-8-17(13)2)9-19-14(11)12/h4-6,10,13H,3,7-9H2,1-2H3,(H,16,18)/t10-,13-/m0/s1
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n/an/a 44.4n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 47: 5945-52 (2004)


Article DOI: 10.1021/jm049782n
BindingDB Entry DOI: 10.7270/Q2668BD3
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10957
PNG
((2S,6R)-3-methyl-3-azatricyclo[7.4.0.0^{2,6}]tride...)
Show SMILES CCNC(=O)Oc1cccc2[C@@H]3[C@@H](CCN3C)CCc12
Show InChI InChI=1S/C16H22N2O2/c1-3-17-16(19)20-14-6-4-5-13-12(14)8-7-11-9-10-18(2)15(11)13/h4-6,11,15H,3,7-10H2,1-2H3,(H,17,19)/t11-,15+/m1/s1
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n/an/a 30.3n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 47: 5945-52 (2004)


Article DOI: 10.1021/jm049782n
BindingDB Entry DOI: 10.7270/Q2668BD3
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10506
PNG
(5-(1,2-dithiolan-3-yl)-N-[2-(1,2,3,4-tetrahydroacr...)
Show SMILES O=C(CCCCC1CCSS1)NCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C23H31N3OS2/c27-22(12-6-1-7-17-13-16-28-29-17)24-14-15-25-23-18-8-2-4-10-20(18)26-21-11-5-3-9-19(21)23/h2,4,8,10,17H,1,3,5-7,9,11-16H2,(H,24,27)(H,25,26)
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n/an/a 47.5n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10507
PNG
(5-(1,2-dithiolan-3-yl)-N-[3-(1,2,3,4-tetrahydroacr...)
Show SMILES O=C(CCCCC1CCSS1)NCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C24H33N3OS2/c28-23(13-6-1-8-18-14-17-29-30-18)25-15-7-16-26-24-19-9-2-4-11-21(19)27-22-12-5-3-10-20(22)24/h2,4,9,11,18H,1,3,5-8,10,12-17H2,(H,25,28)(H,26,27)
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n/an/a 12n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10508
PNG
(5-(1,2-dithiolan-3-yl)-N-[4-(1,2,3,4-tetrahydroacr...)
Show SMILES O=C(CCCCC1CCSS1)NCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C25H35N3OS2/c29-24(14-6-1-9-19-15-18-30-31-19)26-16-7-8-17-27-25-20-10-2-4-12-22(20)28-23-13-5-3-11-21(23)25/h2,4,10,12,19H,1,3,5-9,11,13-18H2,(H,26,29)(H,27,28)
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n/an/a 5.04n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10509
PNG
(5-(1,2-dithiolan-3-yl)-N-[5-(1,2,3,4-tetrahydroacr...)
Show SMILES O=C(CCCCC1CCSS1)NCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C26H37N3OS2/c30-25(15-7-2-10-20-16-19-31-32-20)27-17-8-1-9-18-28-26-21-11-3-5-13-23(21)29-24-14-6-4-12-22(24)26/h3,5,11,13,20H,1-2,4,6-10,12,14-19H2,(H,27,30)(H,28,29)
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n/an/a 1.48n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10510
PNG
(5-(1,2-dithiolan-3-yl)-N-[6-(1,2,3,4-tetrahydroacr...)
Show SMILES O=C(CCCCC1CCSS1)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C27H39N3OS2/c31-26(16-8-3-11-21-17-20-32-33-21)28-18-9-1-2-10-19-29-27-22-12-4-6-14-24(22)30-25-15-7-5-13-23(25)27/h4,6,12,14,21H,1-3,5,7-11,13,15-20H2,(H,28,31)(H,29,30)
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n/an/a 3.24n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10511
PNG
(5-(1,2-dithiolan-3-yl)-N-[7-(1,2,3,4-tetrahydroacr...)
Show SMILES O=C(CCCCC1CCSS1)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C28H41N3OS2/c32-27(17-9-4-12-22-18-21-33-34-22)29-19-10-2-1-3-11-20-30-28-23-13-5-7-15-25(23)31-26-16-8-6-14-24(26)28/h5,7,13,15,22H,1-4,6,8-12,14,16-21H2,(H,29,32)(H,30,31)
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n/an/a 8.58n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(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/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10513
PNG
(N-[(9-amino-6-chloro-1,2,3,4-tetrahydroacridin-3-y...)
Show SMILES Nc1c2CCC(CNC(=O)CCCCC3CCSS3)Cc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C22H28ClN3OS2/c23-15-6-8-18-20(12-15)26-19-11-14(5-7-17(19)22(18)24)13-25-21(27)4-2-1-3-16-9-10-28-29-16/h6,8,12,14,16H,1-5,7,9-11,13H2,(H2,24,26)(H,25,27)
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n/an/a 329n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM10514
PNG
(CHEMBL191758 | N-(3-aminopropyl)-6-chloro-1,2,3,4-...)
Show SMILES NCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C16H20ClN3/c17-11-6-7-13-15(10-11)20-14-5-2-1-4-12(14)16(13)19-9-3-8-18/h6-7,10H,1-5,8-9,18H2,(H,19,20)
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n/an/a 2.58E+3n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
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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Article
PubMed
n/an/a 45.8n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (human))
BDBM10515
PNG
(5-(1,2-dithiolan-3-yl)pentanoic acid | CHEMBL33864...)
Show SMILES OC(=O)CCCCC1CCSS1
Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
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n/an/a>1.00E+6n/an/an/an/a8.037



University of Bologna



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Enzyme activity was determined by measuring the absorbance at...


J Med Chem 48: 360-3 (2005)


Article DOI: 10.1021/jm049112h
BindingDB Entry DOI: 10.7270/Q2JQ0Z7J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM19101
PNG
((3R,6R,7S,8R,10S,11R,14R,15S,20S)-7-[(1S)-1-(dimet...)
Show SMILES CC(C)C1=N[C@H]2CC=C3C[C@@H]4[C@@H](CC[C@H]3[C@]2(C)CO1)[C@]1(C)C[C@@H](O)[C@H]([C@H](C)N(C)C)[C@@]1(C)CC4=O
Show InChI InChI=1S/C30H48N2O3/c1-17(2)27-31-25-12-9-19-13-20-22(11-10-21(19)28(25,4)16-35-27)29(5)15-24(34)26(18(3)32(7)8)30(29,6)14-23(20)33/h9,17-18,20-22,24-26,34H,10-16H2,1-8H3/t18-,20+,21+,22+,24+,25-,26-,28-,29-,30+/m0/s1
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n/an/a>1.00E+3n/an/an/an/a8.025



CNRS



Assay Description
Inhibition of BuChE activity was determined by the spectroscopic method of Ellman using butyrylthiocholine iodide as substrate, in 96-well microtiter...


J Med Chem 50: 5311-23 (2007)


Article DOI: 10.1021/jm070536w
BindingDB Entry DOI: 10.7270/Q22B8W82
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM19102
PNG
(N-3-isobutyrylcycloxobuxidine-F, 2 | N-[(6S,7S,8R,...)
Show SMILES CC(C)C(=O)N[C@H]1CC[C@]23C[C@@]22[C@@H](CC[C@H]3[C@]1(C)CO)[C@]1(C)C[C@@H](O)[C@H]([C@H](C)N(C)C)[C@@]1(C)CC2=O
Show InChI InChI=1S/C30H50N2O4/c1-17(2)25(36)31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-33)27(5)13-19(34)24(18(3)32(7)8)28(27,6)14-23(30)35/h17-22,24,33-34H,9-16H2,1-8H3,(H,31,36)/t18-,19+,20-,21-,22-,24-,26-,27-,28+,29+,30-/m0/s1
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n/an/a>1.00E+4n/an/an/an/a8.025



CNRS



Assay Description
Inhibition of BuChE activity was determined by the spectroscopic method of Ellman using butyrylthiocholine iodide as substrate, in 96-well microtiter...


J Med Chem 50: 5311-23 (2007)


Article DOI: 10.1021/jm070536w
BindingDB Entry DOI: 10.7270/Q22B8W82
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM19103
PNG
(N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(d...)
Show SMILES CC(C)C(=O)N[C@H]1CC=C2C[C@@H]3[C@@H](CC[C@H]2[C@]1(C)CO)[C@]1(C)C[C@@H](O)[C@H]([C@H](C)N(C)C)[C@@]1(C)CC3=O
Show InChI InChI=1S/C30H50N2O4/c1-17(2)27(36)31-25-12-9-19-13-20-22(11-10-21(19)28(25,4)16-33)29(5)15-24(35)26(18(3)32(7)8)30(29,6)14-23(20)34/h9,17-18,20-22,24-26,33,35H,10-16H2,1-8H3,(H,31,36)/t18-,20+,21+,22+,24+,25-,26-,28-,29-,30+/m0/s1
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n/an/a 7.41E+3n/an/an/an/a8.025



CNRS



Assay Description
Inhibition of BuChE activity was determined by the spectroscopic method of Ellman using butyrylthiocholine iodide as substrate, in 96-well microtiter...


J Med Chem 50: 5311-23 (2007)


Article DOI: 10.1021/jm070536w
BindingDB Entry DOI: 10.7270/Q22B8W82
More data for this
Ligand-Target Pair
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