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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Cholinesterase' and Ligand = 'BDBM11023'   
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
Cholinesterase


(Homo sapiens (Human))
BDBM11023
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)NC)ccc1N2C |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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Article
PubMed
n/an/a 16n/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))
BDBM11023
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)NC)ccc1N2C |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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PubMed
n/an/a 23n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of Butyrylcholinesterase (BChE) of human erythrocytes [-log IC50 (uM)]


J Med Chem 41: 4186-9 (1998)

Checked by Author
Article DOI: 10.1021/jm9810452
BindingDB Entry DOI: 10.7270/Q2HH6KRM
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM11023
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)NC)ccc1N2C |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 40n/an/an/an/a7.7n/a



Hazara University



Assay Description
Total volume of the reaction mixture was 100 無 containing 60 無, Na2HPO4 buffer, 50 mM and pH 7.7. Ten 無 test compound 0.5 mM well-1 was added foll...


Bioorg Chem 68: 30-40 (2016)


Article DOI: 10.1016/j.bioorg.2016.07.005
BindingDB Entry DOI: 10.7270/Q21C1VPD
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM11023
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)NC)ccc1N2C |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 850n/an/an/an/a7.7n/a



Government College University



Assay Description
The butyrylcholinesterase (BChE) inhibition activity was determined according to the Ellman's method with minor modifications. Total volume of th...


Bioorg Chem 64: 13-20 (2016)


Article DOI: 10.1016/j.bioorg.2015.11.002
BindingDB Entry DOI: 10.7270/Q20V8BJK
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM11023
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)NC)ccc1N2C |r|
Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
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n/an/a 850n/an/an/an/a7.7n/a



GC University



Assay Description
The AChE inhibition assay was performed according to the Ellman's method. Total volume of 100 無 reaction mixture contained 60 無 50 mM Na2HPO4 b...


Bioorg Chem 63: 64-71 (2015)


Article DOI: 10.1016/j.bioorg.2015.09.008
BindingDB Entry DOI: 10.7270/Q2RJ4H7T
More data for this
Ligand-Target Pair