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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Butyrylcholinesterase (BuChE)' and Ligand = 'BDBM50317193'   
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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50317193
PNG
(2-Methyl-9-[9-(2-methyl-1,2,3,4-tetrahydro-beta-ca...)
Show SMILES CN1CCc2c(C1)n(CCCCCCCCCn1c3CN(C)CCc3c3ccccc13)c1ccccc21
Show InChI InChI=1S/C33H44N4/c1-34-22-18-28-26-14-8-10-16-30(26)36(32(28)24-34)20-12-6-4-3-5-7-13-21-37-31-17-11-9-15-27(31)29-19-23-35(2)25-33(29)37/h8-11,14-17H,3-7,12-13,18-25H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 24n/an/an/an/an/an/a



University of Jena

Curated by ChEMBL


Assay Description
Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay


J Med Chem 58: 6710-5 (2015)


BindingDB Entry DOI: 10.7270/Q2QZ2CRZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50317193
PNG
(2-Methyl-9-[9-(2-methyl-1,2,3,4-tetrahydro-beta-ca...)
Show SMILES CN1CCc2c(C1)n(CCCCCCCCCn1c3CN(C)CCc3c3ccccc13)c1ccccc21
Show InChI InChI=1S/C33H44N4/c1-34-22-18-28-26-14-8-10-16-30(26)36(32(28)24-34)20-12-6-4-3-5-7-13-21-37-31-17-11-9-15-27(31)29-19-23-35(2)25-33(29)37/h8-11,14-17H,3-7,12-13,18-25H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 38n/an/an/an/an/an/a



Friedrich-Schiller-Universitat Jena

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by modified Ellman's method


J Med Chem 53: 3611-7 (2010)


Article DOI: 10.1021/jm1000024
BindingDB Entry DOI: 10.7270/Q2SJ1KS0
More data for this
Ligand-Target Pair