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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50042220   
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))
BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in human erythrocytes


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50004000
PNG
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 23n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against butyrylcholinesterase (BChE) in human erythrocyte


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10951
PNG
((2S,6R)-3-methyl-8-oxa-3-azatricyclo[7.4.0.0^{2,6}...)
Show SMILES [H][C@@]12CCN(C)[C@]1([H])c1cccc(OC(=O)NC)c1OC2 |r|
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 30n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in human erythrocytes


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10951
PNG
((2S,6R)-3-methyl-8-oxa-3-azatricyclo[7.4.0.0^{2,6}...)
Show SMILES [H][C@@]12CCN(C)[C@]1([H])c1cccc(OC(=O)NC)c1OC2 |r|
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 30n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in human erythrocytes


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10951
PNG
((2S,6R)-3-methyl-8-oxa-3-azatricyclo[7.4.0.0^{2,6}...)
Show SMILES [H][C@@]12CCN(C)[C@]1([H])c1cccc(OC(=O)NC)c1OC2 |r|
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 30n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in human erythrocytes


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10951
PNG
((2S,6R)-3-methyl-8-oxa-3-azatricyclo[7.4.0.0^{2,6}...)
Show SMILES [H][C@@]12CCN(C)[C@]1([H])c1cccc(OC(=O)NC)c1OC2 |r|
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 54n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against butyrylcholinesterase (BChE) in human erythrocyte


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10951
PNG
((2S,6R)-3-methyl-8-oxa-3-azatricyclo[7.4.0.0^{2,6}...)
Show SMILES [H][C@@]12CCN(C)[C@]1([H])c1cccc(OC(=O)NC)c1OC2 |r|
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 54n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against butyrylcholinesterase (BChE) in human erythrocyte


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM10951
PNG
((2S,6R)-3-methyl-8-oxa-3-azatricyclo[7.4.0.0^{2,6}...)
Show SMILES [H][C@@]12CCN(C)[C@]1([H])c1cccc(OC(=O)NC)c1OC2 |r|
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 54n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against butyrylcholinesterase (BChE) in human erythrocyte


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 170n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in human erythrocytes


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50422360
PNG
(CHEMBL2113719)
Show SMILES O=C(CCCCCCC(=O)NCCCCCCN1CC[C@H]2COc3ccccc3[C@@H]12)NCCCCCCN1CC[C@H]2COc3ccccc3[C@@H]12
Show InChI InChI=1S/C42H62N4O4/c47-39(43-25-13-3-5-15-27-45-29-23-33-31-49-37-19-11-9-17-35(37)41(33)45)21-7-1-2-8-22-40(48)44-26-14-4-6-16-28-46-30-24-34-32-50-38-20-12-10-18-36(38)42(34)46/h9-12,17-20,33-34,41-42H,1-8,13-16,21-32H2,(H,43,47)(H,44,48)/t33-,34-,41-,42-/m0/s1
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n/an/a 912n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against butyrylcholinesterase (BChE) in human erythrocyte


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50422362
PNG
(CHEMBL12324)
Show SMILES CNC(=O)Oc1ccc2[C@@H]3[C@@H](CC[N+]3(C)C)COc2c1
Show InChI InChI=1S/C15H20N2O3/c1-16-15(18)20-11-4-5-12-13(8-11)19-9-10-6-7-17(2,3)14(10)12/h4-5,8,10,14H,6-7,9H2,1-3H3/p+1/t10-,14-/m0/s1
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n/an/a 1.82E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in human erythrocytes


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50326252
PNG
((3aR,9bS)-1-methyl-1,2,3,3a,4,9b-hexahydrochromeno...)
Show SMILES CNC(=O)Oc1ccc2[C@@H]3[C@@H](CCN3C)COc2c1
Show InChI InChI=1S/C14H18N2O3/c1-15-14(17)19-10-3-4-11-12(7-10)18-8-9-5-6-16(2)13(9)11/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,15,17)/t9-,13-/m0/s1
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n/an/a 1.95E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in human erythrocytes


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50422362
PNG
(CHEMBL12324)
Show SMILES CNC(=O)Oc1ccc2[C@@H]3[C@@H](CC[N+]3(C)C)COc2c1
Show InChI InChI=1S/C15H20N2O3/c1-16-15(18)20-11-4-5-12-13(8-11)19-9-10-6-7-17(2,3)14(10)12/h4-5,8,10,14H,6-7,9H2,1-3H3/p+1/t10-,14-/m0/s1
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n/an/a 2.95E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against butyrylcholinesterase (BChE) in human erythrocyte


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50326252
PNG
((3aR,9bS)-1-methyl-1,2,3,3a,4,9b-hexahydrochromeno...)
Show SMILES CNC(=O)Oc1ccc2[C@@H]3[C@@H](CCN3C)COc2c1
Show InChI InChI=1S/C14H18N2O3/c1-15-14(17)19-10-3-4-11-12(7-10)18-8-9-5-6-16(2)13(9)11/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,15,17)/t9-,13-/m0/s1
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n/an/a 3.55E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against butyrylcholinesterase (BChE) in human erythrocyte


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50422360
PNG
(CHEMBL2113719)
Show SMILES O=C(CCCCCCC(=O)NCCCCCCN1CC[C@H]2COc3ccccc3[C@@H]12)NCCCCCCN1CC[C@H]2COc3ccccc3[C@@H]12
Show InChI InChI=1S/C42H62N4O4/c47-39(43-25-13-3-5-15-27-45-29-23-33-31-49-37-19-11-9-17-35(37)41(33)45)21-7-1-2-8-22-40(48)44-26-14-4-6-16-28-46-30-24-34-32-50-38-20-12-10-18-36(38)42(34)46/h9-12,17-20,33-34,41-42H,1-8,13-16,21-32H2,(H,43,47)(H,44,48)/t33-,34-,41-,42-/m0/s1
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n/an/a 9.77E+3n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in human erythrocytes


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50422361
PNG
(CHEMBL11514)
Show SMILES CNC(=O)Oc1ccc2OC[C@@H]3CCN(C)[C@@H]3c2c1
Show InChI InChI=1S/C14H18N2O3/c1-15-14(17)19-10-3-4-12-11(7-10)13-9(8-18-12)5-6-16(13)2/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,15,17)/t9-,13-/m0/s1
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n/an/a 1.02E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against butyrylcholinesterase (BChE) in human erythrocyte


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50067482
PNG
(6-[(2-Methoxy-benzyl)-methyl-amino]-hexanoic acid ...)
Show SMILES COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC
Show InChI InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3
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n/an/a 1.17E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against butyrylcholinesterase (BChE) in human erythrocyte


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50422361
PNG
(CHEMBL11514)
Show SMILES CNC(=O)Oc1ccc2OC[C@@H]3CCN(C)[C@@H]3c2c1
Show InChI InChI=1S/C14H18N2O3/c1-15-14(17)19-10-3-4-12-11(7-10)13-9(8-18-12)5-6-16(13)2/h3-4,7,9,13H,5-6,8H2,1-2H3,(H,15,17)/t9-,13-/m0/s1
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n/an/a 1.62E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in human erythrocytes


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50422359
PNG
(CHEMBL268481)
Show SMILES CN1CC[C@H]2COc3c(O)cccc3[C@@H]12
Show InChI InChI=1S/C12H15NO2/c1-13-6-5-8-7-15-12-9(11(8)13)3-2-4-10(12)14/h2-4,8,11,14H,5-7H2,1H3/t8-,11-/m0/s1
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n/an/a 3.98E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase in human erythrocytes


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50422359
PNG
(CHEMBL268481)
Show SMILES CN1CC[C@H]2COc3c(O)cccc3[C@@H]12
Show InChI InChI=1S/C12H15NO2/c1-13-6-5-8-7-15-12-9(11(8)13)3-2-4-10(12)14/h2-4,8,11,14H,5-7H2,1H3/t8-,11-/m0/s1
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n/an/a 7.94E+5n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibitory activity against butyrylcholinesterase (BChE) in human erythrocyte


J Med Chem 44: 105-9 (2001)


BindingDB Entry DOI: 10.7270/Q2NG4RX2
More data for this
Ligand-Target Pair