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Compile Data Set for Download or QSAR

Found 18 hits of ic50 for monomerid = 10958   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Rattus norvegicus (rat))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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PubMed
n/an/a 11.9n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of rat brain AChE by Ellman's method


Bioorg Med Chem Lett 20: 1532-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.097
BindingDB Entry DOI: 10.7270/Q29K4BCV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase in cortex


J Med Chem 33: 2311-9 (1990)


BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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n/an/a 22n/an/an/an/a8.037



National Institutes of Health



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 44: 4062-71 (2001)


Article DOI: 10.1021/jm010080x
BindingDB Entry DOI: 10.7270/Q2XS5SNV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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n/an/a 22n/an/an/an/an/an/a



National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibitory concentration against human erythrocyte Acetylcholinesterase


J Med Chem 48: 986-94 (2005)


Article DOI: 10.1021/jm049309+
BindingDB Entry DOI: 10.7270/Q2TM7BWQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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PubMed
n/an/a 22.1n/an/an/an/an/an/a



Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AChE by Ellmans test


J Med Chem 53: 6490-505 (2010)


Article DOI: 10.1021/jm100573q
BindingDB Entry DOI: 10.7270/Q23R0T3D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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n/an/a 24n/an/an/an/a8.037



National Institutes of Health



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 45: 3684-91 (2002)


Article DOI: 10.1021/jm010491d
BindingDB Entry DOI: 10.7270/Q22J6933
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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n/an/a 24n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114606
BindingDB Entry DOI: 10.7270/Q2FJ2MW1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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n/an/a 36n/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase in cortex


J Med Chem 33: 2311-9 (1990)


BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Rattus norvegicus (rat))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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PubMed
n/an/a 104n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of rat plasma BChE by Ellman's method


Bioorg Med Chem Lett 20: 1532-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.097
BindingDB Entry DOI: 10.7270/Q29K4BCV
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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n/an/a 350n/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase in electric eel


J Med Chem 33: 2311-9 (1990)


BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



NIDDK

Curated by ChEMBL


Assay Description
Inhibitory activity against Butyrylcholinesterase in plasma


J Med Chem 33: 2311-9 (1990)


BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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n/an/a 1.56E+3n/an/an/an/an/an/a



National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma Butyrylcholinesterase


J Med Chem 48: 986-94 (2005)


Article DOI: 10.1021/jm049309+
BindingDB Entry DOI: 10.7270/Q2TM7BWQ
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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n/an/a 1.56E+3n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 44: 4062-71 (2001)


Article DOI: 10.1021/jm010080x
BindingDB Entry DOI: 10.7270/Q2XS5SNV
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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n/an/a 1.56E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114606
BindingDB Entry DOI: 10.7270/Q2FJ2MW1
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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PubMed
n/an/a 1.56E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AChE (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114044
BindingDB Entry DOI: 10.7270/Q22F7S9X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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PubMed
n/an/a 1.56E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of BuChE (unknown origin)


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.114044
BindingDB Entry DOI: 10.7270/Q22F7S9X
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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PubMed
n/an/a 1.56E+3n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. The absorbance changes at 412 nm were recorded for 5 min with ...


J Med Chem 45: 3684-91 (2002)


Article DOI: 10.1021/jm010491d
BindingDB Entry DOI: 10.7270/Q22J6933
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10958
PNG
((3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyr...)
Show SMILES [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)Nc3ccccc3)ccc1N2C |r|
Show InChI InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibitory activity against Acetylcholinesterase in cortex


J Med Chem 33: 2311-9 (1990)


BindingDB Entry DOI: 10.7270/Q24M93HF
More data for this
Ligand-Target Pair