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Compile Data Set for Download or QSAR

Found 76 hits with Last Name = 'dupureur' and Initial = 'cm'   
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
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064422
PNG
(CHEMBL3401162)
Show SMILES [H][C@@]12COC(=O)C1=C(C)O[P@](=O)(OCCCCCCCCCCCCCCCC)OC2 |r,t:7|
Show InChI InChI=1S/C23H41O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-30(25)28-19-21-18-26-23(24)22(21)20(2)29-30/h21H,3-19H2,1-2H3/t21-,30+/m0/s1
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40n/an/an/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Irreversible inhibition of rat hormone sensitive lipase assessed as relative residual activity by kinetic analysis


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50308520
PNG
(CHEMBL603622 | cyclophostin)
Show SMILES CO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1 |r,t:12|
Show InChI InChI=1S/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-/m1/s1
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140n/an/an/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Irreversible inhibition of AChE (unknown origin)


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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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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
Cholinesterase


(Equus caballus (Horse))
BDBM50241979
PNG
(CHEMBL4066365)
Show SMILES CCO[P@](=O)(SCC)c1ccccc1 |r|
Show InChI InChI=1S/C10H15O2PS/c1-3-12-13(11,14-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/t13-/m0/s1
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7.80E+3n/an/an/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of equine BChE assessed as equilibrium constant using butyrylthiocholine iodide as substrate after 30 mins


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50241979
PNG
(CHEMBL4066365)
Show SMILES CCO[P@](=O)(SCC)c1ccccc1 |r|
Show InChI InChI=1S/C10H15O2PS/c1-3-12-13(11,14-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/t13-/m0/s1
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8.90E+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 constant using acetylthiocholine as substrate after 30 mins


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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 |r,t:12|
Show InChI InChI=1S/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-/m0/s1
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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
Acetylcholinesterase


(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 |c:4|
Show InChI InChI=1S/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
Acetylcholinesterase


(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 |r,t:12|
Show InChI InChI=1S/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-/m0/s1
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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
Acetylcholinesterase


(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 |c:4,12|
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
Carboxylic ester hydrolase


(Musca domestica)
BDBM50308520
PNG
(CHEMBL603622 | cyclophostin)
Show SMILES CO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1 |r,t:12|
Show InChI InChI=1S/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-/m1/s1
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n/an/a 0.760n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of housefly CSMA AChE


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50308520
PNG
(CHEMBL603622 | cyclophostin)
Show SMILES CO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1 |r,t:12|
Show InChI InChI=1S/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-/m1/s1
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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
Cholinesterase


(Homo sapiens (Human))
BDBM50240416
PNG
(CHEMBL23838 | O,O-diethyl O-p-nitrophenyl phosphat...)
Show SMILES CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
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n/an/a 7n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human BChE using butyrylthiocholine as substrate measured for 30 secs by Ellman's method


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50240416
PNG
(CHEMBL23838 | O,O-diethyl O-p-nitrophenyl phosphat...)
Show SMILES CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE using p-nitrophenyl acetate as substrate measured for 30 secs by spectrophotometric analysis


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064422
PNG
(CHEMBL3401162)
Show SMILES [H][C@@]12COC(=O)C1=C(C)O[P@](=O)(OCCCCCCCCCCCCCCCC)OC2 |r,t:7|
Show InChI InChI=1S/C23H41O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-30(25)28-19-21-18-26-23(24)22(21)20(2)29-30/h21H,3-19H2,1-2H3/t21-,30+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50064426
PNG
(CHEMBL3401159)
Show SMILES [H][C@@]12COC(=O)C1=C(C)O[P@](=O)(OC)OC2 |r,t:7|
Show InChI InChI=1S/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+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE at pH 8


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50308520
PNG
(CHEMBL603622 | cyclophostin)
Show SMILES CO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1 |r,t:12|
Show InChI InChI=1S/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-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE at pH 8


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50308520
PNG
(CHEMBL603622 | cyclophostin)
Show SMILES CO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1 |r,t:12|
Show InChI InChI=1S/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-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064413
PNG
(CHEMBL3401168)
Show SMILES CCCCCCCCCCCCCCCCOP1(=O)OCCC(C(=O)OC)=C(C)O1 |t:26|
Show InChI InChI=1S/C23H43O6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27-30(25)28-20-18-22(21(2)29-30)23(24)26-3/h4-20H2,1-3H3
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n/an/a 60n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064423
PNG
(CHEMBL3401161)
Show SMILES [H][C@]12COC(=O)C1=C(C)O[P@](=O)(OCCCCCCCCCCCCCCC)OC2 |r,t:7|
Show InChI InChI=1S/C22H39O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-29(24)27-18-20-17-25-22(23)21(20)19(2)28-29/h20H,3-18H2,1-2H3/t20-,29-/m1/s1
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n/an/a 75n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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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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
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064414
PNG
(CHEMBL3401167)
Show SMILES [H][C@]12COC(=O)C1=C(C)O[P@@](=O)(CC2)OCCCCCCCCCCCCCCCC |r,t:7|
Show InChI InChI=1S/C24H43O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-28-30(26)19-17-22-20-27-24(25)23(22)21(2)29-30/h22H,3-20H2,1-2H3/t22-,30+/m0/s1
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n/an/a 360n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064421
PNG
(CHEMBL3401163)
Show SMILES [H][C@]12COC(=O)C1=C(C)O[P@](=O)(OCCCCCCCCCCCCCCCC)OC2 |r,t:7|
Show InChI InChI=1S/C23H41O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-30(25)28-19-21-18-26-23(24)22(21)20(2)29-30/h21H,3-19H2,1-2H3/t21-,30-/m1/s1
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n/an/a 420n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064418
PNG
(CHEMBL3401164)
Show SMILES [H][C@@]12COC(=O)C1=C(C)O[P@@](=O)(CC2)OCCCCCCCCCCCCCCC |r,t:7|
Show InChI InChI=1S/C23H41O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-27-29(25)18-16-21-19-26-23(24)22(21)20(2)28-29/h21H,3-19H2,1-2H3/t21-,29-/m1/s1
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n/an/a 450n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064416
PNG
(CHEMBL3401165)
Show SMILES [H][C@]12COC(=O)C1=C(C)O[P@@](=O)(CC2)OCCCCCCCCCCCCCCC |r,t:7|
Show InChI InChI=1S/C23H41O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-27-29(25)18-16-21-19-26-23(24)22(21)20(2)28-29/h21H,3-19H2,1-2H3/t21-,29+/m0/s1
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n/an/a 470n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064425
PNG
(CHEMBL3401160)
Show SMILES [H][C@@]12COC(=O)C1=C(C)O[P@](=O)(OCCCCCCCCCCCCCCC)OC2 |r,t:7|
Show InChI InChI=1S/C22H39O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-29(24)27-18-20-17-25-22(23)21(20)19(2)28-29/h20H,3-18H2,1-2H3/t20-,29+/m0/s1
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n/an/a 900n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50499370
PNG
(CHEMBL3736339)
Show SMILES COC(=O)C1=C(C)OP(=O)(OC)OCC1 |c:4|
Show InChI InChI=1S/C8H13O6P/c1-6-7(8(9)11-2)4-5-13-15(10,12-3)14-6/h4-5H2,1-3H3
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n/an/a 1.03E+3n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE at pH 8


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50499370
PNG
(CHEMBL3736339)
Show SMILES COC(=O)C1=C(C)OP(=O)(OC)OCC1 |c:4|
Show InChI InChI=1S/C8H13O6P/c1-6-7(8(9)11-2)4-5-13-15(10,12-3)14-6/h4-5H2,1-3H3
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n/an/a 1.04E+3n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE at pH 6


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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 |r,t:12|
Show InChI InChI=1S/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-/m0/s1
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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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50241989
PNG
(CHEMBL2179375)
Show SMILES [H][C@@]12COC(=O)C1=C(C)O[P@@](=O)(CC2)OC |r,t:7|
Show InChI InChI=1S/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-/m1/s1
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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 recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 30 min followed by substrate addition measured ever...


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50241989
PNG
(CHEMBL2179375)
Show SMILES [H][C@@]12COC(=O)C1=C(C)O[P@@](=O)(CC2)OC |r,t:7|
Show InChI InChI=1S/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-/m1/s1
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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 at pH 8


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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 |c:4,12|
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50499368
PNG
(CHEMBL3735606)
Show SMILES COP1(=O)OCCC(C(=O)OC(C)(C)C)=C(C)O1 |t:14|
Show InChI InChI=1S/C11H19O6P/c1-8-9(10(12)16-11(2,3)4)6-7-15-18(13,14-5)17-8/h6-7H2,1-5H3
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n/an/a 5.90E+3n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE at pH 8


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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 |r,c:4|
Show InChI InChI=1S/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-/m0/s1
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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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50499368
PNG
(CHEMBL3735606)
Show SMILES COP1(=O)OCCC(C(=O)OC(C)(C)C)=C(C)O1 |t:14|
Show InChI InChI=1S/C11H19O6P/c1-8-9(10(12)16-11(2,3)4)6-7-15-18(13,14-5)17-8/h6-7H2,1-5H3
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n/an/a 6.10E+3n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE at pH 6


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064415
PNG
(CHEMBL3401166)
Show SMILES [H][C@@]12COC(=O)C1=C(C)O[P@@](=O)(CC2)OCCCCCCCCCCCCCCCC |r,t:7|
Show InChI InChI=1S/C24H43O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-28-30(26)19-17-22-20-27-24(25)23(22)21(2)29-30/h22H,3-20H2,1-2H3/t22-,30-/m1/s1
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n/an/a 6.90E+3n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50241979
PNG
(CHEMBL4066365)
Show SMILES CCO[P@](=O)(SCC)c1ccccc1 |r|
Show InChI InChI=1S/C10H15O2PS/c1-3-12-13(11,14-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/t13-/m0/s1
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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 horse BChE using butyrylthiocholine iodide as substrate measured for 30 secs by Ellman's method


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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 |c:4|
Show InChI InChI=1S/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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50499367
PNG
(CHEMBL3735042)
Show SMILES CCOP1(=O)CCCC(C(=O)OC)=C(C)O1 |t:12|
Show InChI InChI=1S/C10H17O5P/c1-4-14-16(12)7-5-6-9(8(2)15-16)10(11)13-3/h4-7H2,1-3H3
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n/an/a 7.50E+3n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE at pH 8


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50241979
PNG
(CHEMBL4066365)
Show SMILES CCO[P@](=O)(SCC)c1ccccc1 |r|
Show InChI InChI=1S/C10H15O2PS/c1-3-12-13(11,14-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/t13-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 30 secs by Ellman's method


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50499367
PNG
(CHEMBL3735042)
Show SMILES CCOP1(=O)CCCC(C(=O)OC)=C(C)O1 |t:12|
Show InChI InChI=1S/C10H17O5P/c1-4-14-16(12)7-5-6-9(8(2)15-16)10(11)13-3/h4-7H2,1-3H3
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n/an/a 8.90E+3n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE at pH 6


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064408
PNG
(CHEMBL3401171)
Show SMILES CCCCCCCCCCCCCCCC[C@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC |r,c:25|
Show InChI InChI=1S/C25H47O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21-31(27,29-4)30-22(2)24(23)25(26)28-3/h23H,5-21H2,1-4H3/t23-,31+/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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 |c:4|
Show InChI InChI=1S/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 1.20E+4n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE at pH 8


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064410
PNG
(CHEMBL3401170)
Show SMILES CCCCCCCCCCCC[C@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC |r,c:21|
Show InChI InChI=1S/C21H39O5P/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-17-27(23,25-4)26-18(2)20(19)21(22)24-3/h19H,5-17H2,1-4H3/t19-,27+/m0/s1
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n/an/a 1.35E+4n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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 |c:4|
Show InChI InChI=1S/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 2.60E+4n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human AChE at pH 6


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064427
PNG
(CHEMBL3401172)
Show SMILES CCCCCCCCCCCCCCCCCC[C@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC |r,c:27|
Show InChI InChI=1S/C27H51O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-33(29,31-4)32-24(2)26(25)27(28)30-3/h25H,5-23H2,1-4H3/t25-,33+/m0/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



University of Missouri St. Louis

Curated by ChEMBL


Assay Description
Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50241988
PNG
(CHEMBL592433)
Show SMILES [H][C@]12COC(=O)C1=C(C)O[P@@](=O)(CC2)OC |r,t:7|
Show InChI InChI=1S/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+/m0/s1
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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 at pH 8


Bioorg Med Chem 23: 7529-34 (2015)


Article DOI: 10.1016/j.bmc.2015.10.044
BindingDB Entry DOI: 10.7270/Q2N58QCW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50241988
PNG
(CHEMBL592433)
Show SMILES [H][C@]12COC(=O)C1=C(C)O[P@@](=O)(CC2)OC |r,t:7|
Show InChI InChI=1S/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+/m0/s1
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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 recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 30 min followed by substrate addition measured ever...


Bioorg Med Chem 25: 3053-3058 (2017)


Article DOI: 10.1016/j.bmc.2017.03.058
BindingDB Entry DOI: 10.7270/Q2H70J09
More data for this
Ligand-Target Pair
Acetylcholinesterase


(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 |r,t:12|
Show InChI InChI=1S/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-/m0/s1
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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
Acetylcholinesterase


(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 |r,c:4|
Show InChI InChI=1S/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-/m0/s1
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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
Hormone-sensitive lipase


(Rattus norvegicus (Rat))
BDBM50064411
PNG
(CHEMBL2179369)
Show SMILES CCCCCCCCCCCC[C@@H]1CC[P@@](=O)(OC)OC(C)=C1C(=O)OC |r,c:21|
Show InChI InChI=1S/C21H39O5P/c1-5-6-7-8-9-10-11-12-13-14-15-19-16-17-27(23,25-4)26-18(2)20(19)21(22)24-3/h19H,5-17H2,1-4H3/t19-,27-/m1/s1
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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 rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting


Bioorg Med Chem 23: 944-52 (2015)


Article DOI: 10.1016/j.bmc.2015.01.028
BindingDB Entry DOI: 10.7270/Q23X88BP
More data for this
Ligand-Target Pair
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