BindingDB logo
myBDB logout

BDBM50198343 CHEMBL3965046

SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)COc1ccc(cc1)-c1ccccc1

InChI Key: InChIKey=BODMOCLWYAYDCG-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50198343   
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


(Anopheles gambiae)
BDBM50198343
PNG
(CHEMBL3965046)
Show SMILES CCN1CCN(CC1)C1CCN(CC1)C(=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H33N3O2/c1-2-26-16-18-27(19-17-26)23-12-14-28(15-13-23)25(29)20-30-24-10-8-22(9-11-24)21-6-4-3-5-7-21/h3-11,23H,2,12-20H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 210n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Inhibition of Anopheles gambiae recombinant AChE1 expressed in baculovirus infected insect Sf9 cells using acetylthiocholine iodide as substrate meas...


J Med Chem 59: 9409-9421 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00967
BindingDB Entry DOI: 10.7270/Q2HM5BFB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50198343
PNG
(CHEMBL3965046)
Show SMILES CCN1CCN(CC1)C1CCN(CC1)C(=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H33N3O2/c1-2-26-16-18-27(19-17-26)23-12-14-28(15-13-23)25(29)20-30-24-10-8-22(9-11-24)21-6-4-3-5-7-21/h3-11,23H,2,12-20H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 1.80E+4n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


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


J Med Chem 59: 9409-9421 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00967
BindingDB Entry DOI: 10.7270/Q2HM5BFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50198343
PNG
(CHEMBL3965046)
Show SMILES CCN1CCN(CC1)C1CCN(CC1)C(=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C25H33N3O2/c1-2-26-16-18-27(19-17-26)23-12-14-28(15-13-23)25(29)20-30-24-10-8-22(9-11-24)21-6-4-3-5-7-21/h3-11,23H,2,12-20H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 3.10E+4n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


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


J Med Chem 59: 9409-9421 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00967
BindingDB Entry DOI: 10.7270/Q2HM5BFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)