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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM29390'   
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


(Electrophorus electricus (Electric eel))
BDBM29390
PNG
(CHEMBL218939 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2)c2c(N)c3CCCCc3nc2N=C1C |c:27|
Show InChI InChI=1S/C22H25N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10,17-18H,3,7-8,11-12H2,1-2H3,(H2,23,25)
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Article
PubMed
n/an/a 80n/an/an/an/an/an/a



CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE


J Med Chem 49: 7607-10 (2006)


Article DOI: 10.1021/jm061047j
BindingDB Entry DOI: 10.7270/Q26T0M97
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29390
PNG
(CHEMBL218939 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2)c2c(N)c3CCCCc3nc2N=C1C |c:27|
Show InChI InChI=1S/C22H25N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10,17-18H,3,7-8,11-12H2,1-2H3,(H2,23,25)
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 80n/an/an/an/an/an/a



CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE by spectrophotometry


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM29390
PNG
(CHEMBL218939 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2)c2c(N)c3CCCCc3nc2N=C1C |c:27|
Show InChI InChI=1S/C22H25N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10,17-18H,3,7-8,11-12H2,1-2H3,(H2,23,25)
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 80n/an/an/an/an/an/a



CSIC



Assay Description
The inhibitory activity of the compounds towards AChE was determined following the spectrophotometric method of Rappaport using purified AChE from Ee...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM29390
PNG
(CHEMBL218939 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2)c2c(N)c3CCCCc3nc2N=C1C |c:27|
Show InChI InChI=1S/C22H25N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10,17-18H,3,7-8,11-12H2,1-2H3,(H2,23,25)
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PubMed
n/an/a 120n/an/an/an/an/an/a



CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE by Ellman's method


Bioorg Med Chem 16: 7759-69 (2008)


Article DOI: 10.1016/j.bmc.2008.07.005
BindingDB Entry DOI: 10.7270/Q2DZ096D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM29390
PNG
(CHEMBL218939 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2)c2c(N)c3CCCCc3nc2N=C1C |c:27|
Show InChI InChI=1S/C22H25N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10,17-18H,3,7-8,11-12H2,1-2H3,(H2,23,25)
PDB
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PC sid
UniChem

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Article
PubMed
n/an/a 122n/an/an/an/an/an/a



CSIC)

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE


J Med Chem 49: 7607-10 (2006)


Article DOI: 10.1021/jm061047j
BindingDB Entry DOI: 10.7270/Q26T0M97
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM29390
PNG
(CHEMBL218939 | tacrine-dihydropyridine hybrid (tac...)
Show SMILES CCOC(=O)C1C(c2ccccc2)c2c(N)c3CCCCc3nc2N=C1C |c:27|
Show InChI InChI=1S/C22H25N3O2/c1-3-27-22(26)17-13(2)24-21-19(18(17)14-9-5-4-6-10-14)20(23)15-11-7-8-12-16(15)25-21/h4-6,9-10,17-18H,3,7-8,11-12H2,1-2H3,(H2,23,25)
PDB
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CHEMBL
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PC sid
UniChem

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Article
PubMed
n/an/a 122n/an/an/an/a7.222



CSIC



Assay Description
The inhibitory activity of the compounds towards hAChE was determined following the method of Ellman using AChE from human serum and acetylthiocholin...


J Med Chem 52: 2724-32 (2009)


Article DOI: 10.1021/jm801292b
BindingDB Entry DOI: 10.7270/Q2C827NZ
More data for this
Ligand-Target Pair