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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cholinesterases; ACHE & BCHE' and Ligand = 'BDBM50232245'   
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
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232245
PNG
(CHEMBL4080105)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCCC1
Show InChI InChI=1S/C27H36N2O3/c1-31-26-22-23(15-17-27(30)28-24-12-6-4-7-13-24)14-16-25(26)32-21-11-3-2-8-18-29-19-9-5-10-20-29/h4,6-7,12-17,22H,2-3,5,8-11,18-21H2,1H3,(H,28,30)/b17-15+
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Article
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480n/an/an/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Competitive inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate by Michaelis-Menten plot analysis


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232245
PNG
(CHEMBL4080105)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCCC1
Show InChI InChI=1S/C27H36N2O3/c1-31-26-22-23(15-17-27(30)28-24-12-6-4-7-13-24)14-16-25(26)32-21-11-3-2-8-18-29-19-9-5-10-20-29/h4,6-7,12-17,22H,2-3,5,8-11,18-21H2,1H3,(H,28,30)/b17-15+
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Article
PubMed
920n/an/an/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate by Michaelis-Menten plot analysis


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232245
PNG
(CHEMBL4080105)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCCC1
Show InChI InChI=1S/C27H36N2O3/c1-31-26-22-23(15-17-27(30)28-24-12-6-4-7-13-24)14-16-25(26)32-21-11-3-2-8-18-29-19-9-5-10-20-29/h4,6-7,12-17,22H,2-3,5,8-11,18-21H2,1H3,(H,28,30)/b17-15+
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Article
PubMed
n/an/a 0.710n/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232245
PNG
(CHEMBL4080105)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCCC1
Show InChI InChI=1S/C27H36N2O3/c1-31-26-22-23(15-17-27(30)28-24-12-6-4-7-13-24)14-16-25(26)32-21-11-3-2-8-18-29-19-9-5-10-20-29/h4,6-7,12-17,22H,2-3,5,8-11,18-21H2,1H3,(H,28,30)/b17-15+
PDB
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KEGG

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PC cid
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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair