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Articleid 50028863

Compile data set for download or QSAR
Found 15 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
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/a 1.03E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279812
PNG
(14-(propylaminocarbonyloxy)-9-methoxy-4-methyl-(1S...)
Show SMILES CCCNC(=O)O[C@@H]1C[C@@H]2Oc3c4c(CN(C)CC[C@@]24C=C1)ccc3OC |c:22|
Show InChI InChI=1S/C21H28N2O4/c1-4-10-22-20(24)26-15-7-8-21-9-11-23(2)13-14-5-6-16(25-3)19(18(14)21)27-17(21)12-15/h5-8,15,17H,4,9-13H2,1-3H3,(H,22,24)/t15-,17-,21-/m0/s1
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n/an/a 3.13E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279809
PNG
(9-methoxy-4-methyl-(1S,12S,14R)-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@@H](C[C@@H]3Oc1c24)OC(=O)CC(C)C |c:12|
Show InChI InChI=1S/C22H29NO4/c1-14(2)11-19(24)26-16-7-8-22-9-10-23(3)13-15-5-6-17(25-4)21(20(15)22)27-18(22)12-16/h5-8,14,16,18H,9-13H2,1-4H3/t16-,18-,22-/m0/s1
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n/an/a 4.29E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279820
PNG
(14-(ethylaminocarbonyloxy)-9-methoxy-4-methyl-(1S,...)
Show SMILES CCNC(=O)O[C@@H]1C[C@@H]2Oc3c4c(CN(C)CC[C@@]24C=C1)ccc3OC |c:21|
Show InChI InChI=1S/C20H26N2O4/c1-4-21-19(23)25-14-7-8-20-9-10-22(2)12-13-5-6-15(24-3)18(17(13)20)26-16(20)11-14/h5-8,14,16H,4,9-12H2,1-3H3,(H,21,23)/t14-,16-,20-/m0/s1
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n/an/a 4.31E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279818
PNG
(14-(octyylaminocarbonyloxy)-9-methoxy-4-methyl-(1S...)
Show SMILES CCCCCCCCNC(=O)O[C@@H]1C[C@@H]2Oc3c4c(CN(C)CC[C@@]24C=C1)ccc3OC |c:27|
Show InChI InChI=1S/C26H38N2O4/c1-4-5-6-7-8-9-15-27-25(29)31-20-12-13-26-14-16-28(2)18-19-10-11-21(30-3)24(23(19)26)32-22(26)17-20/h10-13,20,22H,4-9,14-18H2,1-3H3,(H,27,29)/t20-,22-,26-/m0/s1
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n/an/a 8.82E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279810
PNG
(9-methoxy-4-methyl-(1S,12S,14R)-11-oxa-4-azatetrac...)
Show SMILES CCCCCC(=O)O[C@@H]1C[C@@H]2Oc3c4c(CN(C)CC[C@@]24C=C1)ccc3OC |c:23|
Show InChI InChI=1S/C23H31NO4/c1-4-5-6-7-20(25)27-17-10-11-23-12-13-24(2)15-16-8-9-18(26-3)22(21(16)23)28-19(23)14-17/h8-11,17,19H,4-7,12-15H2,1-3H3/t17-,19-,23-/m0/s1
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n/an/a 9.36E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279814
PNG
(9-methoxy-4-methyl-(1S,12S,14R)-11-oxa-4-azatetrac...)
Show SMILES CCC(=O)O[C@@H]1C[C@@H]2Oc3c4c(CN(C)CC[C@@]24C=C1)ccc3OC |c:20|
Show InChI InChI=1S/C20H25NO4/c1-4-17(22)24-14-7-8-20-9-10-21(2)12-13-5-6-15(23-3)19(18(13)20)25-16(20)11-14/h5-8,14,16H,4,9-12H2,1-3H3/t14-,16-,20-/m0/s1
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n/an/a 9.46E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279816
PNG
(14-(methylaminocarbonylmethylaminocarbonyloxy)-9-m...)
Show SMILES CNC(=O)N(C)C(=O)O[C@@H]1C[C@@H]2Oc3c4c(CN(C)CC[C@@]24C=C1)ccc3OC |c:24|
Show InChI InChI=1S/C21H27N3O5/c1-22-19(25)24(3)20(26)28-14-7-8-21-9-10-23(2)12-13-5-6-15(27-4)18(17(13)21)29-16(21)11-14/h5-8,14,16H,9-12H2,1-4H3,(H,22,25)/t14-,16-,21-/m0/s1
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n/an/a 9.67E+6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279815
PNG
(14-(butylaminocarbonyloxy)-9-methoxy-4-methyl-(1S,...)
Show SMILES CCCCNC(=O)O[C@@H]1C[C@@H]2Oc3c4c(CN(C)CC[C@@]24C=C1)ccc3OC |c:23|
Show InChI InChI=1S/C22H30N2O4/c1-4-5-11-23-21(25)27-16-8-9-22-10-12-24(2)14-15-6-7-17(26-3)20(19(15)22)28-18(22)13-16/h6-9,16,18H,4-5,10-14H2,1-3H3,(H,23,25)/t16-,18-,22-/m0/s1
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n/an/a 1.11E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279821
PNG
(14-(4-fluoro-3-nitrophenylcarbonyloxy)-9-methoxy-4...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@@H](C[C@@H]3Oc1c24)OC(=O)c1ccc(F)c(c1)[N+]([O-])=O |c:12|
Show InChI InChI=1S/C24H23FN2O6/c1-26-10-9-24-8-7-16(32-23(28)14-3-5-17(25)18(11-14)27(29)30)12-20(24)33-22-19(31-2)6-4-15(13-26)21(22)24/h3-8,11,16,20H,9-10,12-13H2,1-2H3/t16-,20-,24-/m0/s1
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n/an/a 1.13E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279819
PNG
(14-(2-fluorophenylcarbonyloxy)-9-methoxy-4-methyl-...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@@H](C[C@@H]3Oc1c24)OC(=O)c1ccccc1F |c:12|
Show InChI InChI=1S/C24H24FNO4/c1-26-12-11-24-10-9-16(29-23(27)17-5-3-4-6-18(17)25)13-20(24)30-22-19(28-2)8-7-15(14-26)21(22)24/h3-10,16,20H,11-14H2,1-2H3/t16-,20-,24-/m0/s1
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n/an/a 1.42E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279822
PNG
(9-methoxy-4-methyl-(1S,12S,14R)-11-oxa-4-azatetrac...)
Show SMILES CCCCC(=O)O[C@@H]1C[C@@H]2Oc3c4c(CN(C)CC[C@@]24C=C1)ccc3OC |c:22|
Show InChI InChI=1S/C22H29NO4/c1-4-5-6-19(24)26-16-9-10-22-11-12-23(2)14-15-7-8-17(25-3)21(20(15)22)27-18(22)13-16/h7-10,16,18H,4-6,11-14H2,1-3H3/t16-,18-,22-/m0/s1
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n/an/a 1.48E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279817
PNG
(14-cyclopropylcarbonyloxy-9-methoxy-4-methyl-(1S,1...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@@H](C[C@@H]3Oc1c24)OC(=O)C1CC1 |c:12|
Show InChI InChI=1S/C21H25NO4/c1-22-10-9-21-8-7-15(25-20(23)13-3-4-13)11-17(21)26-19-16(24-2)6-5-14(12-22)18(19)21/h5-8,13,15,17H,3-4,9-12H2,1-2H3/t15-,17-,21-/m0/s1
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n/an/a 1.78E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279811
PNG
(9-methoxy-4-methyl-(1S,12S,14R)-11-oxa-4-azatetrac...)
Show SMILES CCCCCCCCCC(=O)O[C@@H]1C[C@@H]2Oc3c4c(CN(C)CC[C@@]24C=C1)ccc3OC |c:27|
Show InChI InChI=1S/C27H39NO4/c1-4-5-6-7-8-9-10-11-24(29)31-21-14-15-27-16-17-28(2)19-20-12-13-22(30-3)26(25(20)27)32-23(27)18-21/h12-15,21,23H,4-11,16-19H2,1-3H3/t21-,23-,27-/m0/s1
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n/an/a 2.07E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Rattus norvegicus (rat))		BDBM50279813
PNG
(9-methoxy-4-methyl-(1S,12S,14R)-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@@H](C[C@@H]3Oc1c24)OC(=O)CCOc1ccc(F)cc1 |c:12|
Show InChI InChI=1S/C26H28FNO5/c1-28-13-12-26-11-9-20(32-23(29)10-14-31-19-6-4-18(27)5-7-19)15-22(26)33-25-21(30-2)8-3-17(16-28)24(25)26/h3-9,11,20,22H,10,12-16H2,1-2H3/t20-,22-,26-/m0/s1
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n/an/a 4.83E+7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against acetylcholinesterase (AChE) in rat brain homogenates

Bioorg Med Chem Lett 1: 579-580 (1991)


Article DOI: 10.1016/S0960-894X(01)81154-9
BindingDB Entry DOI: 10.7270/Q2XG9R27
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%