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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Acetylcholinesterase' and Ligand = 'BDBM50246567'   
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


(Homo sapiens (Human))
BDBM50246567
PNG
(CHEMBL4063984)
Show SMILES COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2ccnc2\C=N\O)cc1
Show InChI InChI=1S/C27H33N5O4/c1-36-24-13-11-23(12-14-24)20-32(21-26(33)29-18-22-8-4-2-5-9-22)27(34)10-6-3-7-16-31-17-15-28-25(31)19-30-35/h2,4-5,8-9,11-15,17,19,35H,3,6-7,10,16,18,20-21H2,1H3,(H,29,33)/b30-19+
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Article
PubMed
n/an/a 1.80E+5n/an/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of organophosphate inhibited human erythrocyte AChE assessed as organophosphate IC50 using acetylthiocholine iodide as substrate preincu...


J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50246567
PNG
(CHEMBL4063984)
Show SMILES COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2ccnc2\C=N\O)cc1
Show InChI InChI=1S/C27H33N5O4/c1-36-24-13-11-23(12-14-24)20-32(21-26(33)29-18-22-8-4-2-5-9-22)27(34)10-6-3-7-16-31-17-15-28-25(31)19-30-35/h2,4-5,8-9,11-15,17,19,35H,3,6-7,10,16,18,20-21H2,1H3,(H,29,33)/b30-19+
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n/an/an/a 1.55E+5n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate a...


J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50246567
PNG
(CHEMBL4063984)
Show SMILES COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2ccnc2\C=N\O)cc1
Show InChI InChI=1S/C27H33N5O4/c1-36-24-13-11-23(12-14-24)20-32(21-26(33)29-18-22-8-4-2-5-9-22)27(34)10-6-3-7-16-31-17-15-28-25(31)19-30-35/h2,4-5,8-9,11-15,17,19,35H,3,6-7,10,16,18,20-21H2,1H3,(H,29,33)/b30-19+
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Article
PubMed
n/an/an/a 1.40E+5n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of VX inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addi...


J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50246567
PNG
(CHEMBL4063984)
Show SMILES COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2ccnc2\C=N\O)cc1
Show InChI InChI=1S/C27H33N5O4/c1-36-24-13-11-23(12-14-24)20-32(21-26(33)29-18-22-8-4-2-5-9-22)27(34)10-6-3-7-16-31-17-15-28-25(31)19-30-35/h2,4-5,8-9,11-15,17,19,35H,3,6-7,10,16,18,20-21H2,1H3,(H,29,33)/b30-19+
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Article
PubMed
n/an/an/a 2.74E+5n/an/an/an/an/a



TNO

Curated by ChEMBL


Assay Description
Reactivation of cyclosarin inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substr...


J Med Chem 60: 9376-9392 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01083
BindingDB Entry DOI: 10.7270/Q27W6FMG
More data for this
Ligand-Target Pair