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BDBM50462580 CHEMBL4239268

SMILES: Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21

InChI Key: InChIKey=ALUZXISFDWHPFA-UHFFFAOYSA-O

Data: 2 Kd

PDB links: 2 PDB IDs match this monomer.

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 2 hits for monomerid = 50462580   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50462580
PNG
(CHEMBL4239268)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21
Show InChI InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-45-47-49(31)24-22-44-40-34-14-6-8-16-37(34)46-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,46)/p+1
PDB
MMDB

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UniProtKB/SwissProt
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DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of mouse AChE active site after 12 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50462580
PNG
(CHEMBL4239268)
Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(N)ccc21
Show InChI InChI=1S/C41H42N8/c42-29-18-20-32-33-21-19-30(43)26-39(33)48(41(36(32)25-29)28-11-3-1-4-12-28)23-10-2-5-13-31-27-45-47-49(31)24-22-44-40-34-14-6-8-16-37(34)46-38-17-9-7-15-35(38)40/h1,3-4,6,8,11-12,14,16,18-21,25-27,43H,2,5,7,9-10,13,15,17,22-24,42H2,(H,44,46)/p+1
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 0.0330n/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to electric eel AChE after 24 hrs by LC/MS-SIM analysis


J Med Chem 61: 9395-9409 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00266
BindingDB Entry DOI: 10.7270/Q2765J0C
More data for this
Ligand-Target Pair