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Compile Data Set for Download or QSAR

Found 175 hits with Last Name = 'canales' and Initial = 'a'   
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
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50379241
PNG
(CHEMBL2011479)
Show SMILES O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1 |r|
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m1/s1
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4.00E+4n/an/an/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human recombinant MAGL assessed as 7-hydroxycoumarin level using umbelliferyl arachidonate as substrate by luminescence...


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50464942
PNG
(CHEMBL4293015)
Show SMILES Cn1cc(CC(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C25H31N3O/c1-27-19-22(23-9-5-6-10-24(23)27)17-25(29)26-14-11-20-12-15-28(16-13-20)18-21-7-3-2-4-8-21/h2-10,19-20H,11-18H2,1H3,(H,26,29)
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n/an/a 0.25n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...


Eur J Med Chem 145: 431-444 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.007
BindingDB Entry DOI: 10.7270/Q2JQ13PD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50464944
PNG
(CHEMBL4285818)
Show SMILES Brc1ccc2[nH]cc(CC(=O)NCCC3CCN(Cc4ccccc4)CC3)c2c1
Show InChI InChI=1S/C24H28BrN3O/c25-21-6-7-23-22(15-21)20(16-27-23)14-24(29)26-11-8-18-9-12-28(13-10-18)17-19-4-2-1-3-5-19/h1-7,15-16,18,27H,8-14,17H2,(H,26,29)
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n/an/a 0.680n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...


Eur J Med Chem 145: 431-444 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.007
BindingDB Entry DOI: 10.7270/Q2JQ13PD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50464946
PNG
(CHEMBL4283651)
Show SMILES O=C(Cc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C24H29N3O/c28-24(16-21-17-26-23-9-5-4-8-22(21)23)25-13-10-19-11-14-27(15-12-19)18-20-6-2-1-3-7-20/h1-9,17,19,26H,10-16,18H2,(H,25,28)
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n/an/a 0.870n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...


Eur J Med Chem 145: 431-444 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.007
BindingDB Entry DOI: 10.7270/Q2JQ13PD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50187201
PNG
(CHEMBL3824248)
Show SMILES O=C(CCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H31N3O/c29-25(11-10-22-18-27-24-9-5-4-8-23(22)24)26-15-12-20-13-16-28(17-14-20)19-21-6-2-1-3-7-21/h1-9,18,20,27H,10-17,19H2,(H,26,29)
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n/an/a 0.890n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...


Eur J Med Chem 145: 431-444 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.007
BindingDB Entry DOI: 10.7270/Q2JQ13PD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50464947
PNG
(CHEMBL4277879)
Show SMILES Cc1[nH]c2ccccc2c1CC(=O)NCCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H31N3O/c1-19-23(22-9-5-6-10-24(22)27-19)17-25(29)26-14-11-20-12-15-28(16-13-20)18-21-7-3-2-4-8-21/h2-10,20,27H,11-18H2,1H3,(H,26,29)
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n/an/a 1.10n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...


Eur J Med Chem 145: 431-444 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.007
BindingDB Entry DOI: 10.7270/Q2JQ13PD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 5.70n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...


Eur J Med Chem 145: 431-444 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.007
BindingDB Entry DOI: 10.7270/Q2JQ13PD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))
BDBM50464943
PNG
(CHEMBL4294109)
Show SMILES O=C(CCCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C26H33N3O/c30-26(12-6-9-23-19-28-25-11-5-4-10-24(23)25)27-16-13-21-14-17-29(18-15-21)20-22-7-2-1-3-8-22/h1-5,7-8,10-11,19,21,28H,6,9,12-18,20H2,(H,27,30)
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n/an/a 12n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...


Eur J Med Chem 145: 431-444 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.007
BindingDB Entry DOI: 10.7270/Q2JQ13PD
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379241
PNG
(CHEMBL2011479)
Show SMILES O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1 |r|
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m1/s1
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n/an/a 275n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379241
PNG
(CHEMBL2011479)
Show SMILES O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1 |r|
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m1/s1
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n/an/a 280n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379241
PNG
(CHEMBL2011479)
Show SMILES O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1 |r|
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m1/s1
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n/an/a 288n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379241
PNG
(CHEMBL2011479)
Show SMILES O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1 |r|
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m1/s1
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n/an/a 290n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379255
PNG
(CHEMBL2011480)
Show SMILES O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@@H]1CO1 |r|
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m0/s1
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n/an/a 339n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379255
PNG
(CHEMBL2011480)
Show SMILES O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@@H]1CO1 |r|
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379250
PNG
(CHEMBL2011307)
Show SMILES O=C(Cc1ccc(cc1)-c1ccccc1)OCC1CO1
Show InChI InChI=1S/C17H16O3/c18-17(20-12-16-11-19-16)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12H2
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n/an/a 589n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379250
PNG
(CHEMBL2011307)
Show SMILES O=C(Cc1ccc(cc1)-c1ccccc1)OCC1CO1
Show InChI InChI=1S/C17H16O3/c18-17(20-12-16-11-19-16)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16H,10-12H2
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n/an/a 590n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50464945
PNG
(CHEMBL4282414)
Show SMILES Cn1cc(C(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C24H29N3O/c1-26-18-22(21-9-5-6-10-23(21)26)24(28)25-14-11-19-12-15-27(16-13-19)17-20-7-3-2-4-8-20/h2-10,18-19H,11-17H2,1H3,(H,25,28)
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n/an/a 670n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measure...


Eur J Med Chem 145: 431-444 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.007
BindingDB Entry DOI: 10.7270/Q2JQ13PD
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50379241
PNG
(CHEMBL2011479)
Show SMILES O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1 |r|
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m1/s1
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n/an/a 676n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50379241
PNG
(CHEMBL2011479)
Show SMILES O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1 |r|
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m1/s1
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n/an/a 680n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379242
PNG
(CHEMBL2011482)
Show SMILES OCC(CO)OC(=O)Cc1ccc(Cc2ccccc2)cc1
Show InChI InChI=1S/C18H20O4/c19-12-17(13-20)22-18(21)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17,19-20H,10-13H2
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n/an/a 700n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379242
PNG
(CHEMBL2011482)
Show SMILES OCC(CO)OC(=O)Cc1ccc(Cc2ccccc2)cc1
Show InChI InChI=1S/C18H20O4/c19-12-17(13-20)22-18(21)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17,19-20H,10-13H2
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n/an/a 708n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379248
PNG
(CHEMBL2011309)
Show SMILES O=C(CCCc1ccc(cc1)-c1ccccc1)OCC1CO1
Show InChI InChI=1S/C19H20O3/c20-19(22-14-18-13-21-18)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-12,18H,4-5,8,13-14H2
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n/an/a 708n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379248
PNG
(CHEMBL2011309)
Show SMILES O=C(CCCc1ccc(cc1)-c1ccccc1)OCC1CO1
Show InChI InChI=1S/C19H20O3/c20-19(22-14-18-13-21-18)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-12,18H,4-5,8,13-14H2
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n/an/a 710n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50379231
PNG
(CHEMBL2011319)
Show SMILES O=C(OCC1CCCCO1)\C=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H22O3/c22-21(24-16-20-8-4-5-15-23-20)14-11-17-9-12-19(13-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-14,20H,4-5,8,15-16H2/b14-11+
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n/an/a 759n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microp...


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50379231
PNG
(CHEMBL2011319)
Show SMILES O=C(OCC1CCCCO1)\C=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H22O3/c22-21(24-16-20-8-4-5-15-23-20)14-11-17-9-12-19(13-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-14,20H,4-5,8,15-16H2/b14-11+
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n/an/a 760n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microp...


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379251
PNG
(CHEMBL2011308)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)OCC1CO1
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,17H,8,11-13H2
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n/an/a 870n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379251
PNG
(CHEMBL2011308)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)OCC1CO1
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-7,9-10,17H,8,11-13H2
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n/an/a 871n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50464943
PNG
(CHEMBL4294109)
Show SMILES O=C(CCCc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C26H33N3O/c30-26(12-6-9-23-19-28-25-11-5-4-10-24(23)25)27-16-13-21-14-17-29(18-15-21)20-22-7-2-1-3-8-22/h1-5,7-8,10-11,19,21,28H,6,9,12-18,20H2,(H,27,30)
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n/an/a 1.26E+3n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...


Eur J Med Chem 145: 431-444 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.007
BindingDB Entry DOI: 10.7270/Q2JQ13PD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50464944
PNG
(CHEMBL4285818)
Show SMILES Brc1ccc2[nH]cc(CC(=O)NCCC3CCN(Cc4ccccc4)CC3)c2c1
Show InChI InChI=1S/C24H28BrN3O/c25-21-6-7-23-22(15-21)20(16-27-23)14-24(29)26-11-8-18-9-12-28(13-10-18)17-19-4-2-1-3-5-19/h1-7,15-16,18,27H,8-14,17H2,(H,26,29)
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n/an/a 1.41E+3n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...


Eur J Med Chem 145: 431-444 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.007
BindingDB Entry DOI: 10.7270/Q2JQ13PD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50464942
PNG
(CHEMBL4293015)
Show SMILES Cn1cc(CC(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc12
Show InChI InChI=1S/C25H31N3O/c1-27-19-22(23-9-5-6-10-24(23)27)17-25(29)26-14-11-20-12-15-28(16-13-20)18-21-7-3-2-4-8-21/h2-10,19-20H,11-18H2,1H3,(H,26,29)
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n/an/a 1.42E+3n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...


Eur J Med Chem 145: 431-444 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.007
BindingDB Entry DOI: 10.7270/Q2JQ13PD
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50379246
PNG
(CHEMBL2011481)
Show SMILES OCC(CO)OC(=O)CCCCCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H26O4/c22-15-20(16-23)25-21(24)10-6-1-3-7-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,20,22-23H,1,3,6-7,10,15-16H2
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n/an/a 1.50E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50379246
PNG
(CHEMBL2011481)
Show SMILES OCC(CO)OC(=O)CCCCCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H26O4/c22-15-20(16-23)25-21(24)10-6-1-3-7-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,20,22-23H,1,3,6-7,10,15-16H2
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n/an/a 1.55E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50379252
PNG
(CHEMBL2011314)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)OCC1CCCCO1
Show InChI InChI=1S/C21H24O3/c22-21(24-16-20-8-4-5-15-23-20)14-11-17-9-12-19(13-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,20H,4-5,8,11,14-16H2
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n/an/a 1.55E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microp...


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50379252
PNG
(CHEMBL2011314)
Show SMILES O=C(CCc1ccc(cc1)-c1ccccc1)OCC1CCCCO1
Show InChI InChI=1S/C21H24O3/c22-21(24-16-20-8-4-5-15-23-20)14-11-17-9-12-19(13-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-10,12-13,20H,4-5,8,11,14-16H2
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n/an/a 1.60E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microp...


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50379239
PNG
(CHEMBL2011477)
Show SMILES O=C(CCCCCc1ccc(cc1)-c1ccccc1)OC[C@H]1CO1 |r|
Show InChI InChI=1S/C21H24O3/c22-21(24-16-20-15-23-20)10-6-1-3-7-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,20H,1,3,6-7,10,15-16H2/t20-/m1/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50379248
PNG
(CHEMBL2011309)
Show SMILES O=C(CCCc1ccc(cc1)-c1ccccc1)OCC1CO1
Show InChI InChI=1S/C19H20O3/c20-19(22-14-18-13-21-18)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-12,18H,4-5,8,13-14H2
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n/an/a 1.80E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microp...


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50379248
PNG
(CHEMBL2011309)
Show SMILES O=C(CCCc1ccc(cc1)-c1ccccc1)OCC1CO1
Show InChI InChI=1S/C19H20O3/c20-19(22-14-18-13-21-18)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-12,18H,4-5,8,13-14H2
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n/an/a 1.86E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microp...


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50379239
PNG
(CHEMBL2011477)
Show SMILES O=C(CCCCCc1ccc(cc1)-c1ccccc1)OC[C@H]1CO1 |r|
Show InChI InChI=1S/C21H24O3/c22-21(24-16-20-15-23-20)10-6-1-3-7-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,20H,1,3,6-7,10,15-16H2/t20-/m1/s1
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n/an/a 1.86E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379246
PNG
(CHEMBL2011481)
Show SMILES OCC(CO)OC(=O)CCCCCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H26O4/c22-15-20(16-23)25-21(24)10-6-1-3-7-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,20,22-23H,1,3,6-7,10,15-16H2
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n/an/a 1.86E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379246
PNG
(CHEMBL2011481)
Show SMILES OCC(CO)OC(=O)CCCCCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H26O4/c22-15-20(16-23)25-21(24)10-6-1-3-7-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,20,22-23H,1,3,6-7,10,15-16H2
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n/an/a 1.90E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379234
PNG
(CHEMBL2011323)
Show SMILES O=C(CCc1ccc(Cc2ccccc2)cc1)OCC1CO1
Show InChI InChI=1S/C19H20O3/c20-19(22-14-18-13-21-18)11-10-15-6-8-17(9-7-15)12-16-4-2-1-3-5-16/h1-9,18H,10-14H2
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n/an/a 2.29E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379234
PNG
(CHEMBL2011323)
Show SMILES O=C(CCc1ccc(Cc2ccccc2)cc1)OCC1CO1
Show InChI InChI=1S/C19H20O3/c20-19(22-14-18-13-21-18)11-10-15-6-8-17(9-7-15)12-16-4-2-1-3-5-16/h1-9,18H,10-14H2
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n/an/a 2.30E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50379241
PNG
(CHEMBL2011479)
Show SMILES O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1 |r|
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microp...


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (Human))
BDBM50379241
PNG
(CHEMBL2011479)
Show SMILES O=C(Cc1ccc(Cc2ccccc2)cc1)OC[C@H]1CO1 |r|
Show InChI InChI=1S/C18H18O3/c19-18(21-13-17-12-20-17)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17H,10-13H2/t17-/m1/s1
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n/an/a 2.45E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microp...


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50379247
PNG
(CHEMBL2011310)
Show SMILES O=C(CCCCc1ccc(cc1)-c1ccccc1)OCC1CO1
Show InChI InChI=1S/C20H22O3/c21-20(23-15-19-14-22-19)9-5-4-6-16-10-12-18(13-11-16)17-7-2-1-3-8-17/h1-3,7-8,10-13,19H,4-6,9,14-15H2
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n/an/a 2.60E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 [30-579]


(Rattus norvegicus (rat))
BDBM50379247
PNG
(CHEMBL2011310)
Show SMILES O=C(CCCCc1ccc(cc1)-c1ccccc1)OCC1CO1
Show InChI InChI=1S/C20H22O3/c21-20(23-15-19-14-22-19)9-5-4-6-16-10-12-18(13-11-16)17-7-2-1-3-8-17/h1-3,7-8,10-13,19H,4-6,9,14-15H2
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n/an/a 2.63E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379245
PNG
(CHEMBL2011312)
Show SMILES O=C(CCCCCCc1ccc(cc1)-c1ccccc1)OCC1CO1
Show InChI InChI=1S/C22H26O3/c23-22(25-17-21-16-24-21)11-7-2-1-4-8-18-12-14-20(15-13-18)19-9-5-3-6-10-19/h3,5-6,9-10,12-15,21H,1-2,4,7-8,11,16-17H2
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n/an/a 3.16E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379245
PNG
(CHEMBL2011312)
Show SMILES O=C(CCCCCCc1ccc(cc1)-c1ccccc1)OCC1CO1
Show InChI InChI=1S/C22H26O3/c23-22(25-17-21-16-24-21)11-7-2-1-4-8-18-12-14-20(15-13-18)19-9-5-3-6-10-19/h3,5-6,9-10,12-15,21H,1-2,4,7-8,11,16-17H2
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n/an/a 3.20E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50464946
PNG
(CHEMBL4283651)
Show SMILES O=C(Cc1c[nH]c2ccccc12)NCCC1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C24H29N3O/c28-24(16-21-17-26-23-9-5-4-8-22(21)23)25-13-10-19-11-14-27(15-12-19)18-20-6-2-1-3-7-20/h1-9,17,19,26H,10-16,18H2,(H,25,28)
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n/an/a 3.55E+3n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 ...


Eur J Med Chem 145: 431-444 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.007
BindingDB Entry DOI: 10.7270/Q2JQ13PD
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Rattus norvegicus (Rat))
BDBM50379235
PNG
(CHEMBL2011324)
Show SMILES O=C(CCCc1ccc(Cc2ccccc2)cc1)OCC1CO1
Show InChI InChI=1S/C20H22O3/c21-20(23-15-19-14-22-19)8-4-7-16-9-11-18(12-10-16)13-17-5-2-1-3-6-17/h1-3,5-6,9-12,19H,4,7-8,13-15H2
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n/an/a 3.60E+3n/an/an/an/an/an/a



Universidad Complutense de Madrid

Curated by ChEMBL


Assay Description
Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy


J Med Chem 55: 824-36 (2012)


Article DOI: 10.1021/jm201327p
BindingDB Entry DOI: 10.7270/Q2B27W9V
More data for this
Ligand-Target Pair
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