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BDBM50433919 CHEMBL2380609

SMILES: CC(C(=O)NCCCCNc1c2CCCCc2nc2ccccc12)c1ccc(c(F)c1)-c1ccc(OCCCO[N+]([O-])=O)cc1

InChI Key: InChIKey=HGRAQIZTJBXKFK-UHFFFAOYNA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50433919   
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))
BDBM50433919
PNG
(CHEMBL2380609)
Show SMILES CC(C(=O)NCCCCNc1c2CCCCc2nc2ccccc12)c1ccc(c(F)c1)-c1ccc(OCCCO[N+]([O-])=O)cc1
Show InChI InChI=1/C35H39FN4O5/c1-24(26-15-18-28(31(36)23-26)25-13-16-27(17-14-25)44-21-8-22-45-40(42)43)35(41)38-20-7-6-19-37-34-29-9-2-4-11-32(29)39-33-12-5-3-10-30(33)34/h2,4,9,11,13-18,23-24H,3,5-8,10,12,19-22H2,1H3,(H,37,39)(H,38,41)
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 261n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method


Bioorg Med Chem Lett 23: 3162-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.008
BindingDB Entry DOI: 10.7270/Q2NP25SJ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50433919
PNG
(CHEMBL2380609)
Show SMILES CC(C(=O)NCCCCNc1c2CCCCc2nc2ccccc12)c1ccc(c(F)c1)-c1ccc(OCCCO[N+]([O-])=O)cc1
Show InChI InChI=1/C35H39FN4O5/c1-24(26-15-18-28(31(36)23-26)25-13-16-27(17-14-25)44-21-8-22-45-40(42)43)35(41)38-20-7-6-19-37-34-29-9-2-4-11-32(29)39-33-12-5-3-10-30(33)34/h2,4,9,11,13-18,23-24H,3,5-8,10,12,19-22H2,1H3,(H,37,39)(H,38,41)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 11n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method


Bioorg Med Chem Lett 23: 3162-5 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.008
BindingDB Entry DOI: 10.7270/Q2NP25SJ
More data for this
Ligand-Target Pair