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3 similar compounds to monomer 50232245

Compile data set for download or QSAR
Wt: 389.5
BDBM50232247
Wt: 464.6
BDBM50232246
Wt: 361.4
BDBM50232248

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50232247,50232246,50232248   
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
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232246
PNG
(CHEMBL4098132)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCCCN1CCCCC1
Show InChI InChI=1S/C29H40N2O3/c1-33-28-24-25(17-19-29(32)30-26-14-8-6-9-15-26)16-18-27(28)34-23-13-5-3-2-4-10-20-31-21-11-7-12-22-31/h6,8-9,14-19,24H,2-5,7,10-13,20-23H2,1H3,(H,30,32)/b19-17+
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Article
PubMed
n/an/a 4.10n/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))
BDBM50232247
PNG
(CHEMBL4094761)
Show SMILES CCOC(=O)\C=C\c1ccc(OCCCCCCN2CCCCC2)c(OC)c1
Show InChI InChI=1S/C23H35NO4/c1-3-27-23(25)14-12-20-11-13-21(22(19-20)26-2)28-18-10-5-4-7-15-24-16-8-6-9-17-24/h11-14,19H,3-10,15-18H2,1-2H3/b14-12+
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Article
PubMed
n/an/a 2.70n/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))
BDBM50232248
PNG
(CHEMBL4075021)
Show SMILES COc1cc(\C=C\C(O)=O)ccc1OCCCCCCN1CCCCC1
Show InChI InChI=1S/C21H31NO4/c1-25-20-17-18(10-12-21(23)24)9-11-19(20)26-16-8-3-2-5-13-22-14-6-4-7-15-22/h9-12,17H,2-8,13-16H2,1H3,(H,23,24)/b12-10+
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PubMed
n/an/a 146n/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
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232247
PNG
(CHEMBL4094761)
Show SMILES CCOC(=O)\C=C\c1ccc(OCCCCCCN2CCCCC2)c(OC)c1
Show InChI InChI=1S/C23H35NO4/c1-3-27-23(25)14-12-20-11-13-21(22(19-20)26-2)28-18-10-5-4-7-15-24-16-8-6-9-17-24/h11-14,19H,3-10,15-18H2,1-2H3/b14-12+
PDB
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PubMed
n/an/a 42n/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
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232246
PNG
(CHEMBL4098132)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCCCN1CCCCC1
Show InChI InChI=1S/C29H40N2O3/c1-33-28-24-25(17-19-29(32)30-26-14-8-6-9-15-26)16-18-27(28)34-23-13-5-3-2-4-10-20-31-21-11-7-12-22-31/h6,8-9,14-19,24H,2-5,7,10-13,20-23H2,1H3,(H,30,32)/b19-17+
PDB
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Article
PubMed
n/an/a 5.5n/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
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232248
PNG
(CHEMBL4075021)
Show SMILES COc1cc(\C=C\C(O)=O)ccc1OCCCCCCN1CCCCC1
Show InChI InChI=1S/C21H31NO4/c1-25-20-17-18(10-12-21(23)24)9-11-19(20)26-16-8-3-2-5-13-22-14-6-4-7-15-22/h9-12,17H,2-8,13-16H2,1H3,(H,23,24)/b12-10+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 46n/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