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BDBM50467872 CHEMBL4277357

SMILES: O=C(COc1ccc(cc1)-c1ccccc1)NCCCN1CCCCC1

InChI Key: InChIKey=IYYRFRHVGUOBGU-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches 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 4 hits for monomerid = 50467872   
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


(Anopheles gambiae)
BDBM50467872
PNG
(CHEMBL4277357)
Show SMILES O=C(COc1ccc(cc1)-c1ccccc1)NCCCN1CCCCC1
Show InChI InChI=1S/C22H28N2O2/c25-22(23-14-7-17-24-15-5-2-6-16-24)18-26-21-12-10-20(11-13-21)19-8-3-1-4-9-19/h1,3-4,8-13H,2,5-7,14-18H2,(H,23,25)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Umea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by ...


J Med Chem 61: 10545-10557 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01060
BindingDB Entry DOI: 10.7270/Q2FT8PQN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Aedes aegypti)
BDBM50467872
PNG
(CHEMBL4277357)
Show SMILES O=C(COc1ccc(cc1)-c1ccccc1)NCCCN1CCCCC1
Show InChI InChI=1S/C22H28N2O2/c25-22(23-14-7-17-24-15-5-2-6-16-24)18-26-21-12-10-20(11-13-21)19-8-3-1-4-9-19/h1,3-4,8-13H,2,5-7,14-18H2,(H,23,25)
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 9.90E+3n/an/an/an/an/an/a



Umea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellm...


J Med Chem 61: 10545-10557 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01060
BindingDB Entry DOI: 10.7270/Q2FT8PQN
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50467872
PNG
(CHEMBL4277357)
Show SMILES O=C(COc1ccc(cc1)-c1ccccc1)NCCCN1CCCCC1
Show InChI InChI=1S/C22H28N2O2/c25-22(23-14-7-17-24-15-5-2-6-16-24)18-26-21-12-10-20(11-13-21)19-8-3-1-4-9-19/h1,3-4,8-13H,2,5-7,14-18H2,(H,23,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 5.70E+4n/an/an/an/an/an/a



Umea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay


J Med Chem 61: 10545-10557 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01060
BindingDB Entry DOI: 10.7270/Q2FT8PQN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Anopheles gambiae)
BDBM50467872
PNG
(CHEMBL4277357)
Show SMILES O=C(COc1ccc(cc1)-c1ccccc1)NCCCN1CCCCC1
Show InChI InChI=1S/C22H28N2O2/c25-22(23-14-7-17-24-15-5-2-6-16-24)18-26-21-12-10-20(11-13-21)19-8-3-1-4-9-19/h1,3-4,8-13H,2,5-7,14-18H2,(H,23,25)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 2.30E+4n/an/an/an/an/an/a



Umea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Anopheles gambiae AChE1 G122S mutant expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured ove...


J Med Chem 61: 10545-10557 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01060
BindingDB Entry DOI: 10.7270/Q2FT8PQN
More data for this
Ligand-Target Pair