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PubMed code 20137934

Compile data set for download or QSAR
Found 38 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


(Mus musculus (mouse))
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
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
PDB
MMDB

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n/an/a 40n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312815
PNG
((3aS,8aR)-3a,8-dimethyl-1-(2-(pyridin-2-yl)ethyl)-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccccn5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C29H34N4O2/c1-20(2)21-8-10-23(11-9-21)31-28(34)35-24-12-13-26-25(19-24)29(3)15-18-33(27(29)32(26)4)17-14-22-7-5-6-16-30-22/h5-13,16,19-20,27H,14-15,17-18H2,1-4H3,(H,31,34)/t27-,29-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312818
PNG
((3aS,8aR)-3a,8-dimethyl-1-(2-(piperidin-1-yl)ethyl...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCN5CCCCC5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C29H40N4O2/c1-21(2)22-8-10-23(11-9-22)30-28(34)35-24-12-13-26-25(20-24)29(3)14-17-33(27(29)31(26)4)19-18-32-15-6-5-7-16-32/h8-13,20-21,27H,5-7,14-19H2,1-4H3,(H,30,34)/t27-,29-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312817
PNG
((3aS,8aR)-3a,8-dimethyl-1-(2-(pyridin-4-yl)ethyl)-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccncc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C29H34N4O2/c1-20(2)22-5-7-23(8-6-22)31-28(34)35-24-9-10-26-25(19-24)29(3)14-18-33(27(29)32(26)4)17-13-21-11-15-30-16-12-21/h5-12,15-16,19-20,27H,13-14,17-18H2,1-4H3,(H,31,34)/t27-,29-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312816
PNG
((3aS,8aR)-3a,8-dimethyl-1-(2-(pyridin-3-yl)ethyl)-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5cccnc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C29H34N4O2/c1-20(2)22-7-9-23(10-8-22)31-28(34)35-24-11-12-26-25(18-24)29(3)14-17-33(27(29)32(26)4)16-13-21-6-5-15-30-19-21/h5-12,15,18-20,27H,13-14,16-17H2,1-4H3,(H,31,34)/t27-,29-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM10960
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21-,23+/m1/s1
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n/an/a 240n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
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
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 280n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312807
PNG
((3aS,8aR)-1-(4-fluorophenethyl)-3a,8-dimethyl-1,2,...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccc(F)cc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C30H34FN3O2/c1-20(2)22-7-11-24(12-8-22)32-29(35)36-25-13-14-27-26(19-25)30(3)16-18-34(28(30)33(27)4)17-15-21-5-9-23(31)10-6-21/h5-14,19-20,28H,15-18H2,1-4H3,(H,32,35)/t28-,30-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312808
PNG
((3aS,8aR)-1-(4-chlorophenethyl)-3a,8-dimethyl-1,2,...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccc(Cl)cc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C30H34ClN3O2/c1-20(2)22-7-11-24(12-8-22)32-29(35)36-25-13-14-27-26(19-25)30(3)16-18-34(28(30)33(27)4)17-15-21-5-9-23(31)10-6-21/h5-14,19-20,28H,15-18H2,1-4H3,(H,32,35)/t28-,30-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312804
PNG
((3aS,8aR)-3a,8-dimethyl-1-(3-phenylpropyl)-1,2,3,3...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCCc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C31H37N3O2/c1-22(2)24-12-14-25(15-13-24)32-30(35)36-26-16-17-28-27(21-26)31(3)18-20-34(29(31)33(28)4)19-8-11-23-9-6-5-7-10-23/h5-7,9-10,12-17,21-22,29H,8,11,18-20H2,1-4H3,(H,32,35)/t29-,31-/m0/s1
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n/an/a 510n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312802
PNG
((3aS,8aR)-1-benzyl-3a,8-dimethyl-1,2,3,3a,8,8a-hex...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(Cc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C29H33N3O2/c1-20(2)22-10-12-23(13-11-22)30-28(33)34-24-14-15-26-25(18-24)29(3)16-17-32(27(29)31(26)4)19-21-8-6-5-7-9-21/h5-15,18,20,27H,16-17,19H2,1-4H3,(H,30,33)/t27-,29-/m0/s1
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n/an/a 510n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312803
PNG
((3aS,8aR)-3a,8-dimethyl-1-phenethyl-1,2,3,3a,8,8a-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C30H35N3O2/c1-21(2)23-10-12-24(13-11-23)31-29(34)35-25-14-15-27-26(20-25)30(3)17-19-33(28(30)32(27)4)18-16-22-8-6-5-7-9-22/h5-15,20-21,28H,16-19H2,1-4H3,(H,31,34)/t28-,30-/m0/s1
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n/an/a 540n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312805
PNG
((3aS,8aR)-3a,8-dimethyl-1-(4-phenylbutyl)-1,2,3,3a...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCCCc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C32H39N3O2/c1-23(2)25-13-15-26(16-14-25)33-31(36)37-27-17-18-29-28(22-27)32(3)19-21-35(30(32)34(29)4)20-9-8-12-24-10-6-5-7-11-24/h5-7,10-11,13-18,22-23,30H,8-9,12,19-21H2,1-4H3,(H,33,36)/t30-,32-/m0/s1
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n/an/a 550n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312812
PNG
((3aS,8aR)-3a,8-dimethyl-1-(2-phenylpropyl)-1,2,3,3...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CC(C)c5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C31H37N3O2/c1-21(2)23-11-13-25(14-12-23)32-30(35)36-26-15-16-28-27(19-26)31(4)17-18-34(29(31)33(28)5)20-22(3)24-9-7-6-8-10-24/h6-16,19,21-22,29H,17-18,20H2,1-5H3,(H,32,35)/t22?,29-,31-/m0/s1
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n/an/a 720n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312806
PNG
((3aS,8aR)-3a,8-dimethyl-1-(4-methylphenethyl)-1,2,...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccc(C)cc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C31H37N3O2/c1-21(2)24-10-12-25(13-11-24)32-30(35)36-26-14-15-28-27(20-26)31(4)17-19-34(29(31)33(28)5)18-16-23-8-6-22(3)7-9-23/h6-15,20-21,29H,16-19H2,1-5H3,(H,32,35)/t29-,31-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312810
PNG
((3aS,8aR)-1-(2,4-dimethylphenethyl)-3a,8-dimethyl-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccc(C)cc5C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C32H39N3O2/c1-21(2)24-9-11-26(12-10-24)33-31(36)37-27-13-14-29-28(20-27)32(5)16-18-35(30(32)34(29)6)17-15-25-8-7-22(3)19-23(25)4/h7-14,19-21,30H,15-18H2,1-6H3,(H,33,36)/t30-,32-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312811
PNG
((3aS,8aR)-1-(2,4-dichlorophenethyl)-3a,8-dimethyl-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccc(Cl)cc5Cl)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C30H33Cl2N3O2/c1-19(2)20-6-9-23(10-7-20)33-29(36)37-24-11-12-27-25(18-24)30(3)14-16-35(28(30)34(27)4)15-13-21-5-8-22(31)17-26(21)32/h5-12,17-19,28H,13-16H2,1-4H3,(H,33,36)/t28-,30-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312809
PNG
((3aS,8aR)-1-(4-isopropylphenethyl)-3a,8-dimethyl-1...)
Show SMILES CC(C)c1ccc(CCN2CC[C@]3(C)[C@H]2N(C)c2ccc(OC(=O)Nc4ccc(cc4)C(C)C)cc32)cc1
Show InChI InChI=1S/C33H41N3O2/c1-22(2)25-9-7-24(8-10-25)17-19-36-20-18-33(5)29-21-28(15-16-30(29)35(6)31(33)36)38-32(37)34-27-13-11-26(12-14-27)23(3)4/h7-16,21-23,31H,17-20H2,1-6H3,(H,34,37)/t31-,33-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312818
PNG
((3aS,8aR)-3a,8-dimethyl-1-(2-(piperidin-1-yl)ethyl...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCN5CCCCC5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C29H40N4O2/c1-21(2)22-8-10-23(11-9-22)30-28(34)35-24-12-13-26-25(20-24)29(3)14-17-33(27(29)31(26)4)19-18-32-15-6-5-7-16-32/h8-13,20-21,27H,5-7,14-19H2,1-4H3,(H,30,34)/t27-,29-/m0/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312815
PNG
((3aS,8aR)-3a,8-dimethyl-1-(2-(pyridin-2-yl)ethyl)-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccccn5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C29H34N4O2/c1-20(2)21-8-10-23(11-9-21)31-28(34)35-24-12-13-26-25(19-24)29(3)15-18-33(27(29)32(26)4)17-14-22-7-5-6-16-30-22/h5-13,16,19-20,27H,14-15,17-18H2,1-4H3,(H,31,34)/t27-,29-/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM10960
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21-,23+/m1/s1
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n/an/a 8.40E+3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312813
PNG
((3aS,8aR)-1-(2,2-diphenylethyl)-3a,8-dimethyl-1,2,...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CC(c5ccccc5)c5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C36H39N3O2/c1-25(2)26-15-17-29(18-16-26)37-35(40)41-30-19-20-33-32(23-30)36(3)21-22-39(34(36)38(33)4)24-31(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-20,23,25,31,34H,21-22,24H2,1-4H3,(H,37,40)/t34-,36-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312814
PNG
((3aS,8aR)-1-(1,2-diphenylethyl)-3a,8-dimethyl-1,2,...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CC[C@@]4(C)c3c2)C(Cc2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C36H39N3O2/c1-25(2)27-15-17-29(18-16-27)37-35(40)41-30-19-20-32-31(24-30)36(3)21-22-39(34(36)38(32)4)33(28-13-9-6-10-14-28)23-26-11-7-5-8-12-26/h5-20,24-25,33-34H,21-23H2,1-4H3,(H,37,40)/t33?,34-,36-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312817
PNG
((3aS,8aR)-3a,8-dimethyl-1-(2-(pyridin-4-yl)ethyl)-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccncc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C29H34N4O2/c1-20(2)22-5-7-23(8-6-22)31-28(34)35-24-9-10-26-25(19-24)29(3)14-18-33(27(29)32(26)4)17-13-21-11-15-30-16-12-21/h5-12,15-16,19-20,27H,13-14,17-18H2,1-4H3,(H,31,34)/t27-,29-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312814
PNG
((3aS,8aR)-1-(1,2-diphenylethyl)-3a,8-dimethyl-1,2,...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CC[C@@]4(C)c3c2)C(Cc2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C36H39N3O2/c1-25(2)27-15-17-29(18-16-27)37-35(40)41-30-19-20-32-31(24-30)36(3)21-22-39(34(36)38(32)4)33(28-13-9-6-10-14-28)23-26-11-7-5-8-12-26/h5-20,24-25,33-34H,21-23H2,1-4H3,(H,37,40)/t33?,34-,36-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312813
PNG
((3aS,8aR)-1-(2,2-diphenylethyl)-3a,8-dimethyl-1,2,...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CC(c5ccccc5)c5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C36H39N3O2/c1-25(2)26-15-17-29(18-16-26)37-35(40)41-30-19-20-33-32(23-30)36(3)21-22-39(34(36)38(33)4)24-31(27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-20,23,25,31,34H,21-22,24H2,1-4H3,(H,37,40)/t34-,36-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312810
PNG
((3aS,8aR)-1-(2,4-dimethylphenethyl)-3a,8-dimethyl-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccc(C)cc5C)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C32H39N3O2/c1-21(2)24-9-11-26(12-10-24)33-31(36)37-27-13-14-29-28(20-27)32(5)16-18-35(30(32)34(29)6)17-15-25-8-7-22(3)19-23(25)4/h7-14,19-21,30H,15-18H2,1-6H3,(H,33,36)/t30-,32-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312807
PNG
((3aS,8aR)-1-(4-fluorophenethyl)-3a,8-dimethyl-1,2,...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccc(F)cc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C30H34FN3O2/c1-20(2)22-7-11-24(12-8-22)32-29(35)36-25-13-14-27-26(19-25)30(3)16-18-34(28(30)33(27)4)17-15-21-5-9-23(31)10-6-21/h5-14,19-20,28H,15-18H2,1-4H3,(H,32,35)/t28-,30-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312806
PNG
((3aS,8aR)-3a,8-dimethyl-1-(4-methylphenethyl)-1,2,...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccc(C)cc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C31H37N3O2/c1-21(2)24-10-12-25(13-11-24)32-30(35)36-26-14-15-28-27(20-26)31(4)17-19-34(29(31)33(28)5)18-16-23-8-6-22(3)7-9-23/h6-15,20-21,29H,16-19H2,1-5H3,(H,32,35)/t29-,31-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312804
PNG
((3aS,8aR)-3a,8-dimethyl-1-(3-phenylpropyl)-1,2,3,3...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCCc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C31H37N3O2/c1-22(2)24-12-14-25(15-13-24)32-30(35)36-26-16-17-28-27(21-26)31(3)18-20-34(29(31)33(28)4)19-8-11-23-9-6-5-7-10-23/h5-7,9-10,12-17,21-22,29H,8,11,18-20H2,1-4H3,(H,32,35)/t29-,31-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312805
PNG
((3aS,8aR)-3a,8-dimethyl-1-(4-phenylbutyl)-1,2,3,3a...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCCCc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C32H39N3O2/c1-23(2)25-13-15-26(16-14-25)33-31(36)37-27-17-18-29-28(22-27)32(3)19-21-35(30(32)34(29)4)20-9-8-12-24-10-6-5-7-11-24/h5-7,10-11,13-18,22-23,30H,8-9,12,19-21H2,1-4H3,(H,33,36)/t30-,32-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312809
PNG
((3aS,8aR)-1-(4-isopropylphenethyl)-3a,8-dimethyl-1...)
Show SMILES CC(C)c1ccc(CCN2CC[C@]3(C)[C@H]2N(C)c2ccc(OC(=O)Nc4ccc(cc4)C(C)C)cc32)cc1
Show InChI InChI=1S/C33H41N3O2/c1-22(2)25-9-7-24(8-10-25)17-19-36-20-18-33(5)29-21-28(15-16-30(29)35(6)31(33)36)38-32(37)34-27-13-11-26(12-14-27)23(3)4/h7-16,21-23,31H,17-20H2,1-6H3,(H,34,37)/t31-,33-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312803
PNG
((3aS,8aR)-3a,8-dimethyl-1-phenethyl-1,2,3,3a,8,8a-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C30H35N3O2/c1-21(2)23-10-12-24(13-11-23)31-29(34)35-25-14-15-27-26(20-25)30(3)17-19-33(28(30)32(27)4)18-16-22-8-6-5-7-9-22/h5-15,20-21,28H,16-19H2,1-4H3,(H,31,34)/t28-,30-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312802
PNG
((3aS,8aR)-1-benzyl-3a,8-dimethyl-1,2,3,3a,8,8a-hex...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(Cc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C29H33N3O2/c1-20(2)22-10-12-23(13-11-22)30-28(33)34-24-14-15-26-25(18-24)29(3)16-17-32(27(29)31(26)4)19-21-8-6-5-7-9-21/h5-15,18,20,27H,16-17,19H2,1-4H3,(H,30,33)/t27-,29-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312812
PNG
((3aS,8aR)-3a,8-dimethyl-1-(2-phenylpropyl)-1,2,3,3...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CC(C)c5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C31H37N3O2/c1-21(2)23-11-13-25(14-12-23)32-30(35)36-26-15-16-28-27(19-26)31(4)17-18-34(29(31)33(28)5)20-22(3)24-9-7-6-8-10-24/h6-16,19,21-22,29H,17-18,20H2,1-5H3,(H,32,35)/t22?,29-,31-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312808
PNG
((3aS,8aR)-1-(4-chlorophenethyl)-3a,8-dimethyl-1,2,...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccc(Cl)cc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C30H34ClN3O2/c1-20(2)22-7-11-24(12-8-22)32-29(35)36-25-13-14-27-26(19-25)30(3)16-18-34(28(30)33(27)4)17-15-21-5-9-23(31)10-6-21/h5-14,19-20,28H,15-18H2,1-4H3,(H,32,35)/t28-,30-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312811
PNG
((3aS,8aR)-1-(2,4-dichlorophenethyl)-3a,8-dimethyl-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccc(Cl)cc5Cl)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C30H33Cl2N3O2/c1-19(2)20-6-9-23(10-7-20)33-29(36)37-24-11-12-27-25(18-24)30(3)14-16-35(28(30)34(27)4)15-13-21-5-8-22(31)17-26(21)32/h5-12,17-19,28H,13-16H2,1-4H3,(H,33,36)/t28-,30-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312816
PNG
((3aS,8aR)-3a,8-dimethyl-1-(2-(pyridin-3-yl)ethyl)-...)
Show SMILES CC(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5cccnc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C29H34N4O2/c1-20(2)22-7-9-23(10-8-22)31-28(34)35-24-11-12-26-25(18-24)29(3)14-17-33(27(29)32(26)4)16-13-21-6-5-15-30-19-21/h5-12,15,18-20,27H,13-14,16-17H2,1-4H3,(H,31,34)/t27-,29-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1718-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.057
BindingDB Entry DOI: 10.7270/Q2RV0NV4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%