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BDBM50114366 CHEMBL3604197

SMILES: Cl.CN(C)c1ccc(cc1)C(=O)NCCCCCCCNc1c2CCCCc2nc2ccccc12

InChI Key: InChIKey=KLLAKZDRPWAZFJ-UHFFFAOYSA-N

Data: 3 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50114366   
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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50114366
PNG
(CHEMBL3604197)
Show SMILES Cl.CN(C)c1ccc(cc1)C(=O)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H38N4O.ClH/c1-33(2)23-18-16-22(17-19-23)29(34)31-21-11-5-3-4-10-20-30-28-24-12-6-8-14-26(24)32-27-15-9-7-13-25(27)28;/h6,8,12,14,16-19H,3-5,7,9-11,13,15,20-21H2,1-2H3,(H,30,32)(H,31,34);1H
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 167n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using ATC iodide substrate by Ellman's assay


Bioorg Med Chem 23: 5610-8 (2015)


BindingDB Entry DOI: 10.7270/Q25T3N9G
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50114366
PNG
(CHEMBL3604197)
Show SMILES Cl.CN(C)c1ccc(cc1)C(=O)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H38N4O.ClH/c1-33(2)23-18-16-22(17-19-23)29(34)31-21-11-5-3-4-10-20-30-28-24-12-6-8-14-26(24)32-27-15-9-7-13-25(27)28;/h6,8,12,14,16-19H,3-5,7,9-11,13,15,20-21H2,1-2H3,(H,30,32)(H,31,34);1H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 75n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase in human erythrocytes using acetylthiocholine iodide substrate by spectrophotometric Ellman's method


Bioorg Med Chem 23: 5610-8 (2015)


BindingDB Entry DOI: 10.7270/Q25T3N9G
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50114366
PNG
(CHEMBL3604197)
Show SMILES Cl.CN(C)c1ccc(cc1)C(=O)NCCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H38N4O.ClH/c1-33(2)23-18-16-22(17-19-23)29(34)31-21-11-5-3-4-10-20-30-28-24-12-6-8-14-26(24)32-27-15-9-7-13-25(27)28;/h6,8,12,14,16-19H,3-5,7,9-11,13,15,20-21H2,1-2H3,(H,30,32)(H,31,34);1H
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 210n/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using ATC iodide substrate by Ellman's assay


Bioorg Med Chem 23: 5610-8 (2015)


BindingDB Entry DOI: 10.7270/Q25T3N9G
More data for this
Ligand-Target Pair