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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50046933   
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))
BDBM10620
PNG
((S)-3-(1-(dimethylamino)ethyl)phenyl ethyl(methyl)...)
Show SMILES [H][C@@](C)(N(C)C)c1cccc(OC(=O)N(C)CC)c1
Show InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
PDB

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KEGG
PC cid
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PubMed
n/an/a 1.12E+3n/an/an/an/an/an/a



Linyi People's Hospital

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15...


Bioorg Med Chem Lett 26: 747-50 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5Q18
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50139072
PNG
(CHEMBL3753707)
Show SMILES [O-][N+](=O)c1ccccc1CC(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C17H13N3O3S/c21-16(10-13-8-4-5-9-15(13)20(22)23)19-17-18-14(11-24-17)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,18,19,21)
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n/an/a 1.13E+4n/an/an/an/an/an/a



Linyi People's Hospital

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15...


Bioorg Med Chem Lett 26: 747-50 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5Q18
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50140171
PNG
(CHEMBL2403496)
Show SMILES Clc1ccc(CC(=O)Nc2nc(cs2)-c2ccccc2)cc1
Show InChI InChI=1S/C17H13ClN2OS/c18-14-8-6-12(7-9-14)10-16(21)20-17-19-15(11-22-17)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,19,20,21)
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n/an/a 2.53E+4n/an/an/an/an/an/a



Linyi People's Hospital

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15...


Bioorg Med Chem Lett 26: 747-50 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5Q18
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50140174
PNG
(CHEMBL2403495)
Show SMILES Fc1ccc(CC(=O)Nc2nc(cs2)-c2ccccc2)cc1
Show InChI InChI=1S/C17H13FN2OS/c18-14-8-6-12(7-9-14)10-16(21)20-17-19-15(11-22-17)13-4-2-1-3-5-13/h1-9,11H,10H2,(H,19,20,21)
PDB

UniProtKB/SwissProt

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PubMed
n/an/a 2.63E+4n/an/an/an/an/an/a



Linyi People's Hospital

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15...


Bioorg Med Chem Lett 26: 747-50 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5Q18
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50139066
PNG
(CHEMBL2403494)
Show SMILES O=C(Cc1ccccc1)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C17H14N2OS/c20-16(11-13-7-3-1-4-8-13)19-17-18-15(12-21-17)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,18,19,20)
PDB

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n/an/a 3.07E+4n/an/an/an/an/an/a



Linyi People's Hospital

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 15...


Bioorg Med Chem Lett 26: 747-50 (2016)


BindingDB Entry DOI: 10.7270/Q2GT5Q18
More data for this
Ligand-Target Pair