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PubMed code 20189400

Compile data set for download or QSAR
Found 16 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))
BDBM50022772
PNG
(CHEMBL1025 | Diisopropoxyphosphoryl fluoride | Dii...)
Show SMILES CC(C)OP(F)(=O)OC(C)C
Show InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
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PubMed
6.00E+3n/an/an/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as equilibrium binding by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308513
PNG
((3R,8aR)-3-Methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-...)
Show SMILES CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
Show InChI InChI=1/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/s2
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2.40E+4n/an/an/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as equilibrium binding by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308515
PNG
(2-Methoxy-7-methyl-2-oxo-2,3,4,5-tetrahydro-2lambd...)
Show SMILES COC(=O)C1=C(C)OP(=O)(CCC1)OC
Show InChI InChI=1/C9H15O5P/c1-7-8(9(10)12-2)5-4-6-15(11,13-3)14-7/h4-6H2,1-3H3
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7.60E+4n/an/an/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as equilibrium binding by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308513
PNG
((3R,8aR)-3-Methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-...)
Show SMILES CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
Show InChI InChI=1/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/s2
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1.40E+5n/an/an/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as equilibrium binding by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308517
PNG
(2-Methoxy-6-methyl-2-oxo-3,4-dihydro-2H-2lambda*5*...)
Show SMILES COC(=O)C1=C(C)OP(O)(OC)C=C1
Show InChI InChI=1S/C8H13O5P/c1-6-7(8(9)11-2)4-5-14(10,12-3)13-6/h4-5,10,14H,1-3H3
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3.10E+5n/an/an/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as equilibrium binding by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308520
PNG
(CHEMBL603622 | cyclophostin)
Show SMILES CO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
Show InChI InChI=1/C8H11O6P/c1-5-7-6(3-12-8(7)9)4-13-15(10,11-2)14-5/h6H,3-4H2,1-2H3/t6-,15-/s2
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n/an/a 0.800n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50022772
PNG
(CHEMBL1025 | Diisopropoxyphosphoryl fluoride | Dii...)
Show SMILES CC(C)OP(F)(=O)OC(C)C
Show InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
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PubMed
n/an/a 120n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308513
PNG
((3R,8aR)-3-Methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-...)
Show SMILES CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
Show InChI InChI=1/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/s2
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308517
PNG
(2-Methoxy-6-methyl-2-oxo-3,4-dihydro-2H-2lambda*5*...)
Show SMILES COC(=O)C1=C(C)OP(O)(OC)C=C1
Show InChI InChI=1S/C8H13O5P/c1-6-7(8(9)11-2)4-5-14(10,12-3)13-6/h4-5,10,14H,1-3H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308514
PNG
((2R,6R)-6-Benzyloxymethyl-2-methoxy-4-methyl-2-oxo...)
Show SMILES COC(=O)C1=C(C)O[P@](=O)(CC[C@H]1COCc1ccccc1)OC
Show InChI InChI=1/C17H23O6P/c1-13-16(17(18)20-2)15(9-10-24(19,21-3)23-13)12-22-11-14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3/t15-,24-/s2
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308515
PNG
(2-Methoxy-7-methyl-2-oxo-2,3,4,5-tetrahydro-2lambd...)
Show SMILES COC(=O)C1=C(C)OP(=O)(CCC1)OC
Show InChI InChI=1/C9H15O5P/c1-7-8(9(10)12-2)5-4-6-15(11,13-3)14-7/h4-6H2,1-3H3
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308513
PNG
((3R,8aR)-3-Methoxy-5-methyl-3-oxo-8,8a-dihydro-1H-...)
Show SMILES CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
Show InChI InChI=1/C9H13O5P/c1-6-8-7(5-13-9(8)10)3-4-15(11,12-2)14-6/h7H,3-5H2,1-2H3/t7-,15-/s2
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n/an/a 3.00E+4n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308514
PNG
((2R,6R)-6-Benzyloxymethyl-2-methoxy-4-methyl-2-oxo...)
Show SMILES COC(=O)C1=C(C)O[P@](=O)(CC[C@H]1COCc1ccccc1)OC
Show InChI InChI=1/C17H23O6P/c1-13-16(17(18)20-2)15(9-10-24(19,21-3)23-13)12-22-11-14-7-5-4-6-8-14/h4-8,15H,9-12H2,1-3H3/t15-,24-/s2
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n/an/a 3.50E+4n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308519
PNG
((E)-Dimethyl 1-(2-oxodihydrofuran-3(2H)-ylidene)et...)
Show SMILES COP(=O)(OC)O\C(C)=C1/CCOC1=O
Show InChI InChI=1S/C8H13O6P/c1-6(7-4-5-13-8(7)9)14-15(10,11-2)12-3/h4-5H2,1-3H3/b7-6+
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n/an/a 7.00E+4n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308516
PNG
((2-Methoxy-7-methyl-2-oxo-2,3,4,5-tetrahydro-2lamb...)
Show SMILES COP1(=O)CCCC(CO)=C(C)O1
Show InChI InChI=1/C8H15O4P/c1-7-8(6-9)4-3-5-13(10,11-2)12-7/h9H,3-6H2,1-2H3
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n/an/a 6.00E+5n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50308518
PNG
((Z)-Dimethyl 1-(2-oxodihydrofuran-3(2H)-ylidene)et...)
Show SMILES COP(=O)(OC)O\C(C)=C1\CCOC1=O
Show InChI InChI=1S/C8H13O6P/c1-6(7-4-5-13-8(7)9)14-15(10,11-2)12-3/h4-5H2,1-3H3/b7-6-
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE by modified Ellman's spectrophotometric method


Bioorg Med Chem 18: 2265-74 (2010)


Article DOI: 10.1016/j.bmc.2010.01.063
BindingDB Entry DOI: 10.7270/Q2RV0NTP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%