BindingDB logo
myBDB logout

PDB code 4B81

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase

  (544/545 > 99%)
(Mus musculus (mouse))
BDBM50443030
PNG
(CHEMBL3087808)
Show SMILES CCN(CC)CCNS(=O)(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C13H21ClN2O2S/c1-3-16(4-2)10-9-15-19(17,18)11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method


J Med Chem 56: 7615-24 (2013)


Article DOI: 10.1021/jm400990p
BindingDB Entry DOI: 10.7270/Q24M95Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (544/545 > 99%)
(Mus musculus (mouse))
BDBM50443030
PNG
(CHEMBL3087808)
Show SMILES CCN(CC)CCNS(=O)(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C13H21ClN2O2S/c1-3-16(4-2)10-9-15-19(17,18)11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/an/a 1.11E+4n/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE by isothermal titration calorimetry


J Med Chem 56: 7615-24 (2013)


Article DOI: 10.1021/jm400990p
BindingDB Entry DOI: 10.7270/Q24M95Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output