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Compile Data Set for Download or QSAR

Found 82 hits with Last Name = 'akaike' 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
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312905
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)NCC3CCCCC3)ccc12
Show InChI InChI=1S/C28H37N3O2/c1-28-16-18-31(17-15-21-9-5-3-6-10-21)26(28)30(2)25-14-13-23(19-24(25)28)33-27(32)29-20-22-11-7-4-8-12-22/h3,5-6,9-10,13-14,19,22,26H,4,7-8,11-12,15-18,20H2,1-2H3,(H,29,32)/t26-,28-/m0/s1
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n/an/a 1.80n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312902
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)NCc3ccccc3)ccc12
Show InChI InChI=1S/C28H31N3O2/c1-28-16-18-31(17-15-21-9-5-3-6-10-21)26(28)30(2)25-14-13-23(19-24(25)28)33-27(32)29-20-22-11-7-4-8-12-22/h3-14,19,26H,15-18,20H2,1-2H3,(H,29,32)/t26-,28-/m0/s1
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n/an/a 6.60n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50014113
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(CCc4ccccc4)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O2/c1-22-12-14-25(13-11-16-7-5-4-6-8-16)20(22)24(3)19-10-9-17(15-18(19)22)27-21(26)23-2/h4-10,15,20H,11-14H2,1-3H3,(H,23,26)/t20-,22-/m0/s1
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n/an/a 10n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312892
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CCCCCCNC(=O)Oc1ccc2N(C)[C@H]3N(CCc4ccccc4)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C27H37N3O2/c1-4-5-6-10-17-28-26(31)32-22-13-14-24-23(20-22)27(2)16-19-30(25(27)29(24)3)18-15-21-11-8-7-9-12-21/h7-9,11-14,20,25H,4-6,10,15-19H2,1-3H3,(H,28,31)/t25-,27-/m0/s1
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n/an/a 14n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312903
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)NCCc3ccccc3)ccc12
Show InChI InChI=1S/C29H33N3O2/c1-29-17-20-32(19-16-23-11-7-4-8-12-23)27(29)31(2)26-14-13-24(21-25(26)29)34-28(33)30-18-15-22-9-5-3-6-10-22/h3-14,21,27H,15-20H2,1-2H3,(H,30,33)/t27-,29-/m0/s1
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n/an/a 16n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312904
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)NC3CCCCC3)ccc12
Show InChI InChI=1S/C27H35N3O2/c1-27-16-18-30(17-15-20-9-5-3-6-10-20)25(27)29(2)24-14-13-22(19-23(24)27)32-26(31)28-21-11-7-4-8-12-21/h3,5-6,9-10,13-14,19,21,25H,4,7-8,11-12,15-18H2,1-2H3,(H,28,31)/t25-,27-/m0/s1
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n/an/a 22n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
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
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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
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
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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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312897
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN(C)c1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C29H34N4O2/c1-29-17-19-33(18-16-21-8-6-5-7-9-21)27(29)32(4)26-15-14-24(20-25(26)29)35-28(34)30-22-10-12-23(13-11-22)31(2)3/h5-15,20,27H,16-19H2,1-4H3,(H,30,34)/t27-,29-/m0/s1
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n/an/a 79n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312887
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES COc1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C28H31N3O3/c1-28-16-18-31(17-15-20-7-5-4-6-8-20)26(28)30(2)25-14-13-23(19-24(25)28)34-27(32)29-21-9-11-22(33-3)12-10-21/h4-14,19,26H,15-18H2,1-3H3,(H,29,32)/t26-,28-/m0/s1
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n/an/a 83n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312890
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES COc1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccccc5)CC[C@@]4(C)c3c2)cc1OC
Show InChI InChI=1S/C29H33N3O4/c1-29-15-17-32(16-14-20-8-6-5-7-9-20)27(29)31(2)24-12-11-22(19-23(24)29)36-28(33)30-21-10-13-25(34-3)26(18-21)35-4/h5-13,18-19,27H,14-17H2,1-4H3,(H,30,33)/t27-,29-/m0/s1
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n/an/a 97n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312891
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)Nc3ccc4OCOc4c3)ccc12
Show InChI InChI=1S/C28H29N3O4/c1-28-13-15-31(14-12-19-6-4-3-5-7-19)26(28)30(2)23-10-9-21(17-22(23)28)35-27(32)29-20-8-11-24-25(16-20)34-18-33-24/h3-11,16-17,26H,12-15,18H2,1-2H3,(H,29,32)/t26-,28-/m0/s1
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n/an/a 100n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
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
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50014113
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(CCc4ccccc4)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C22H27N3O2/c1-22-12-14-25(13-11-16-7-5-4-6-8-16)20(22)24(3)19-10-9-17(15-18(19)22)27-21(26)23-2/h4-10,15,20H,11-14H2,1-3H3,(H,23,26)/t20-,22-/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 brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
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
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312902
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)NCc3ccccc3)ccc12
Show InChI InChI=1S/C28H31N3O2/c1-28-16-18-31(17-15-21-9-5-3-6-10-21)26(28)30(2)25-14-13-23(19-24(25)28)33-27(32)29-20-22-11-7-4-8-12-22/h3-14,19,26H,15-18,20H2,1-2H3,(H,29,32)/t26-,28-/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 brain AChE after 1 hr by modified Ellman's colorimetric method


Bioorg Med Chem Lett 20: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
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))
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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312893
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)Nc3ccccc3)ccc12
Show InChI InChI=1S/C27H29N3O2/c1-27-16-18-30(17-15-20-9-5-3-6-10-20)25(27)29(2)24-14-13-22(19-23(24)27)32-26(31)28-21-11-7-4-8-12-21/h3-14,19,25H,15-18H2,1-2H3,(H,28,31)/t25-,27-/m0/s1
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n/an/a 340n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312899
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)Nc3ccc(Cl)cc3)ccc12
Show InChI InChI=1S/C27H28ClN3O2/c1-27-15-17-31(16-14-19-6-4-3-5-7-19)25(27)30(2)24-13-12-22(18-23(24)27)33-26(32)29-21-10-8-20(28)9-11-21/h3-13,18,25H,14-17H2,1-2H3,(H,29,32)/t25-,27-/m0/s1
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n/an/a 370n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312894
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)Nc3ccc(cc3)C(C)(C)C)ccc12
Show InChI InChI=1S/C31H37N3O2/c1-30(2,3)23-11-13-24(14-12-23)32-29(35)36-25-15-16-27-26(21-25)31(4)18-20-34(28(31)33(27)5)19-17-22-9-7-6-8-10-22/h6-16,21,28H,17-20H2,1-5H3,(H,32,35)/t28-,31-/m0/s1
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n/an/a 430n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312903
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)NCCc3ccccc3)ccc12
Show InChI InChI=1S/C29H33N3O2/c1-29-17-20-32(19-16-23-11-7-4-8-12-23)27(29)31(2)26-14-13-24(21-25(26)29)34-28(33)30-18-15-22-9-5-3-6-10-22/h3-14,21,27H,15-20H2,1-2H3,(H,30,33)/t27-,29-/m0/s1
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n/an/a 450n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
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))
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))
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))
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))
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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
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))
BDBM50312898
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)Nc3ccc4ccccc4c3)ccc12
Show InChI InChI=1S/C31H31N3O2/c1-31-17-19-34(18-16-22-8-4-3-5-9-22)29(31)33(2)28-15-14-26(21-27(28)31)36-30(35)32-25-13-12-23-10-6-7-11-24(23)20-25/h3-15,20-21,29H,16-19H2,1-2H3,(H,32,35)/t29-,31-/m0/s1
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n/an/a 580n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
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
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312892
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CCCCCCNC(=O)Oc1ccc2N(C)[C@H]3N(CCc4ccccc4)CC[C@@]3(C)c2c1
Show InChI InChI=1S/C27H37N3O2/c1-4-5-6-10-17-28-26(31)32-22-13-14-24-23(20-22)27(2)16-19-30(25(27)29(24)3)18-15-21-11-8-7-9-12-21/h7-9,11-14,20,25H,4-6,10,15-19H2,1-3H3,(H,28,31)/t25-,27-/m0/s1
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n/an/a 970n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312895
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CCCCc1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C31H37N3O2/c1-4-5-9-24-12-14-25(15-13-24)32-30(35)36-26-16-17-28-27(22-26)31(2)19-21-34(29(31)33(28)3)20-18-23-10-7-6-8-11-23/h6-8,10-17,22,29H,4-5,9,18-21H2,1-3H3,(H,32,35)/t29-,31-/m0/s1
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n/an/a 980n/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
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))
BDBM50312896
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)Nc3ccc(cc3)-c3ccccc3)ccc12
Show InChI InChI=1S/C33H33N3O2/c1-33-20-22-36(21-19-24-9-5-3-6-10-24)31(33)35(2)30-18-17-28(23-29(30)33)38-32(37)34-27-15-13-26(14-16-27)25-11-7-4-8-12-25/h3-18,23,31H,19-22H2,1-2H3,(H,34,37)/t31-,33-/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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312888
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CCCCCCOc1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(CCc5ccccc5)CC[C@@]4(C)c3c2)cc1
Show InChI InChI=1S/C33H41N3O3/c1-4-5-6-10-23-38-27-15-13-26(14-16-27)34-32(37)39-28-17-18-30-29(24-28)33(2)20-22-36(31(33)35(30)3)21-19-25-11-8-7-9-12-25/h7-9,11-18,24,31H,4-6,10,19-23H2,1-3H3,(H,34,37)/t31-,33-/m0/s1
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n/an/a 1.40E+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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312893
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)Nc3ccccc3)ccc12
Show InChI InChI=1S/C27H29N3O2/c1-27-16-18-30(17-15-20-9-5-3-6-10-20)25(27)29(2)24-14-13-22(19-23(24)27)32-26(31)28-21-11-7-4-8-12-21/h3-14,19,25H,15-18H2,1-2H3,(H,28,31)/t25-,27-/m0/s1
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n/an/a 1.60E+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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312891
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)Nc3ccc4OCOc4c3)ccc12
Show InChI InChI=1S/C28H29N3O4/c1-28-13-15-31(14-12-19-6-4-3-5-7-19)26(28)30(2)23-10-9-21(17-22(23)28)35-27(32)29-20-8-11-24-25(16-20)34-18-33-24/h3-11,16-17,26H,12-15,18H2,1-2H3,(H,29,32)/t26-,28-/m0/s1
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n/an/a 1.90E+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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312889
PNG
(3apha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alpha...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc12
Show InChI InChI=1S/C33H33N3O3/c1-33-20-22-36(21-19-24-9-5-3-6-10-24)31(33)35(2)30-18-17-28(23-29(30)33)39-32(37)34-25-13-15-27(16-14-25)38-26-11-7-4-8-12-26/h3-18,23,31H,19-22H2,1-2H3,(H,34,37)/t31-,33-/m0/s1
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n/an/a 2.00E+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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50312905
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)NCC3CCCCC3)ccc12
Show InChI InChI=1S/C28H37N3O2/c1-28-16-18-31(17-15-21-9-5-3-6-10-21)26(28)30(2)25-14-13-23(19-24(25)28)33-27(32)29-20-22-11-7-4-8-12-22/h3,5-6,9-10,13-14,19,22,26H,4,7-8,11-12,15-18,20H2,1-2H3,(H,29,32)/t26-,28-/m0/s1
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n/an/a 2.50E+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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
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))
BDBM50312904
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)NC3CCCCC3)ccc12
Show InChI InChI=1S/C27H35N3O2/c1-27-16-18-30(17-15-20-9-5-3-6-10-20)25(27)29(2)24-14-13-22(19-23(24)27)32-26(31)28-21-11-7-4-8-12-21/h3,5-6,9-10,13-14,19,21,25H,4,7-8,11-12,15-18H2,1-2H3,(H,28,31)/t25-,27-/m0/s1
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n/an/a 5.60E+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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
Butyrylcholinesterase


(Mus musculus (Mouse))
BDBM50312900
PNG
(3alpha,8-dimethyl-1-phenethyl-1,2,3,3alpha,8,8alph...)
Show SMILES CN1[C@H]2N(CCc3ccccc3)CC[C@@]2(C)c2cc(OC(=O)Nc3ccc(cc3)C(C)=O)ccc12
Show InChI InChI=1S/C29H31N3O3/c1-20(33)22-9-11-23(12-10-22)30-28(34)35-24-13-14-26-25(19-24)29(2)16-18-32(27(29)31(26)3)17-15-21-7-5-4-6-8-21/h4-14,19,27H,15-18H2,1-3H3,(H,30,34)/t27-,29-/m0/s1
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n/an/a 5.90E+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: 1721-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.035
BindingDB Entry DOI: 10.7270/Q27S7NWW
More data for this
Ligand-Target Pair
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