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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholinesterase' and Ligand = 'BDBM50210776'   
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))		BDBM50210776
PNG
(CHEMBL3947927)
Show SMILES FC(F)(F)Oc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C22H24F6N10O2/c23-21(24,25)39-15-5-1-13(2-6-15)33-17(29)35-19(31)37-9-11-38(12-10-37)20(32)36-18(30)34-14-3-7-16(8-4-14)40-22(26,27)28/h1-8H,9-12H2,(H4,29,31,33,35)(H4,30,32,34,36)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
 3.34E+3n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20 min...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50210776
PNG
(CHEMBL3947927)
Show SMILES FC(F)(F)Oc1ccc(NC(=N)NC(=N)N2CCN(CC2)C(=N)NC(=N)Nc2ccc(OC(F)(F)F)cc2)cc1
Show InChI InChI=1S/C22H24F6N10O2/c23-21(24,25)39-15-5-1-13(2-6-15)33-17(29)35-19(31)37-9-11-38(12-10-37)20(32)36-18(30)34-14-3-7-16(8-4-14)40-22(26,27)28/h1-8H,9-12H2,(H4,29,31,33,35)(H4,30,32,34,36)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
>2.00E+4n/an/an/an/an/an/an/an/a



Martin-Luther University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Non-competitive inhibition of equine serum butyrylcholinesterase in presence of varying butyrylthiocholine iodide substrate level preincubated for 20...

Eur J Med Chem 125: 430-434 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.051
BindingDB Entry DOI: 10.7270/Q2RJ4MG6
More data for this
Ligand-Target Pair