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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholinesterase' and Ligand = 'BDBM50532737'   
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
Cholinesterase


(Equus caballus (Horse))
BDBM50532737
PNG
(CHEMBL4447506)
Show SMILES Cl.Cc1c(C)c(=O)oc2cc(OCC3CCCN(Cc4cccc(Cl)c4)C3)ccc12
Show InChI InChI=1S/C24H26ClNO3.ClH/c1-16-17(2)24(27)29-23-12-21(8-9-22(16)23)28-15-19-6-4-10-26(14-19)13-18-5-3-7-20(25)11-18;/h3,5,7-9,11-12,19H,4,6,10,13-15H2,1-2H3;1H
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.69E+3n/an/an/an/an/an/a



Universit£ degli Studi di Bari "Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 m...


J Med Chem 59: 6791-806 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00562
BindingDB Entry DOI: 10.7270/Q25142Q8
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50532737
PNG
(CHEMBL4447506)
Show SMILES Cl.Cc1c(C)c(=O)oc2cc(OCC3CCCN(Cc4cccc(Cl)c4)C3)ccc12
Show InChI InChI=1S/C24H26ClNO3.ClH/c1-16-17(2)24(27)29-23-12-21(8-9-22(16)23)28-15-19-6-4-10-26(14-19)13-18-5-3-7-20(25)11-18;/h3,5,7-9,11-12,19H,4,6,10,13-15H2,1-2H3;1H
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.69E+3n/an/an/an/an/an/a



Universit£ degli Studi di Bari "Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 m...


J Med Chem 59: 6791-806 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00562
BindingDB Entry DOI: 10.7270/Q25142Q8
More data for this
Ligand-Target Pair