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PubMed code 26945113

Compile data set for download or QSAR
Found 9 hits of 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


(Homo sapiens (Human))
BDBM50152733
PNG
(CHEMBL3781564)
Show SMILES C[N+](C)(C)CCOC(=O)c1ccc(Oc2nc(Oc3ccc(cc3)C(=O)OCC[N+](C)(C)C)nc(Oc3ccc(cc3)C(=O)OCC[N+](C)(C)C)n2)cc1
Show InChI InChI=1S/C39H51N6O9/c1-43(2,3)22-25-49-34(46)28-10-16-31(17-11-28)52-37-40-38(53-32-18-12-29(13-19-32)35(47)50-26-23-44(4,5)6)42-39(41-37)54-33-20-14-30(15-21-33)36(48)51-27-24-45(7,8)9/h10-21H,22-27H2,1-9H3/q+3
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Article
PubMed
n/an/a 300n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as hydrolytic activity using acetylthiocholine iodide as substrate measured for 15 mins by Ellmans assay


Eur J Med Chem 113: 258-72 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.049
BindingDB Entry DOI: 10.7270/Q29W0HCH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50152733
PNG
(CHEMBL3781564)
Show SMILES C[N+](C)(C)CCOC(=O)c1ccc(Oc2nc(Oc3ccc(cc3)C(=O)OCC[N+](C)(C)C)nc(Oc3ccc(cc3)C(=O)OCC[N+](C)(C)C)n2)cc1
Show InChI InChI=1S/C39H51N6O9/c1-43(2,3)22-25-49-34(46)28-10-16-31(17-11-28)52-37-40-38(53-32-18-12-29(13-19-32)35(47)50-26-23-44(4,5)6)42-39(41-37)54-33-20-14-30(15-21-33)36(48)51-27-24-45(7,8)9/h10-21H,22-27H2,1-9H3/q+3
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PubMed
n/an/a 3.90E+3n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human BuChE assessed as hydrolytic activity using butyrylthiocholine iodide as substrate measured for 15 mins by Ellmans assay


Eur J Med Chem 113: 258-72 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.049
BindingDB Entry DOI: 10.7270/Q29W0HCH
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50152738
PNG
(CHEMBL3781022)
Show SMILES CN(C)c1ccc(cc1)-c1cc(NCCNc2cc([nH]n2)-c2ccc(cc2)N(C)C)n[nH]1
Show InChI InChI=1S/C24H30N8/c1-31(2)19-9-5-17(6-10-19)21-15-23(29-27-21)25-13-14-26-24-16-22(28-30-24)18-7-11-20(12-8-18)32(3)4/h5-12,15-16H,13-14H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
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n/an/a 7.50E+3n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation measured after 24 hrs by Thioflavin T-based fluorometric assay


Eur J Med Chem 113: 258-72 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.049
BindingDB Entry DOI: 10.7270/Q29W0HCH
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50152737
PNG
(CHEMBL3781419)
Show SMILES Cc1ccc(cc1)-c1cc(NCCNc2cc([nH]n2)-c2cccs2)n[nH]1
Show InChI InChI=1S/C19H20N6S/c1-13-4-6-14(7-5-13)15-11-18(24-22-15)20-8-9-21-19-12-16(23-25-19)17-3-2-10-26-17/h2-7,10-12H,8-9H2,1H3,(H2,20,22,24)(H2,21,23,25)
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PubMed
n/an/a 2.90E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation measured after 24 hrs by Thioflavin T-based fluorometric assay


Eur J Med Chem 113: 258-72 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.049
BindingDB Entry DOI: 10.7270/Q29W0HCH
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50152739
PNG
(CHEMBL3781026)
Show SMILES Fc1ccc(cc1)-c1cc(NCCNc2cc([nH]n2)-c2ccc(F)cc2)n[nH]1
Show InChI InChI=1S/C20H18F2N6/c21-15-5-1-13(2-6-15)17-11-19(27-25-17)23-9-10-24-20-12-18(26-28-20)14-3-7-16(22)8-4-14/h1-8,11-12H,9-10H2,(H2,23,25,27)(H2,24,26,28)
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PubMed
n/an/a 4.05E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation measured after 24 hrs by Thioflavin T-based fluorometric assay


Eur J Med Chem 113: 258-72 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.049
BindingDB Entry DOI: 10.7270/Q29W0HCH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50152735
PNG
(CHEMBL3780448)
Show SMILES CC(COC(=O)c1ccc(Oc2nc(Oc3ccc(cc3)C(=O)OCC(C)N(C)C)nc(Oc3ccc(cc3)C(=O)OCC(C)N(C)C)n2)cc1)N(C)C
Show InChI InChI=1S/C39H48N6O9/c1-25(43(4)5)22-49-34(46)28-10-16-31(17-11-28)52-37-40-38(53-32-18-12-29(13-19-32)35(47)50-23-26(2)44(6)7)42-39(41-37)54-33-20-14-30(15-21-33)36(48)51-24-27(3)45(8)9/h10-21,25-27H,22-24H2,1-9H3
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n/an/a 8.08E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as hydrolytic activity using acetylthiocholine iodide as substrate measured for 15 mins by Ellmans assay


Eur J Med Chem 113: 258-72 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.049
BindingDB Entry DOI: 10.7270/Q29W0HCH
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50152736
PNG
(CHEMBL3780131)
Show SMILES COc1nc(Oc2ccc(cc2)C(=O)OCC(C)N(C)C)nc(Oc2ccc(cc2)C(=O)OCC(C)N(C)C)n1
Show InChI InChI=1S/C28H35N5O7/c1-18(32(3)4)16-37-24(34)20-8-12-22(13-9-20)39-27-29-26(36-7)30-28(31-27)40-23-14-10-21(11-15-23)25(35)38-17-19(2)33(5)6/h8-15,18-19H,16-17H2,1-7H3
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n/an/a 1.11E+5n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as hydrolytic activity using acetylthiocholine iodide as substrate measured for 15 mins by Ellmans assay


Eur J Med Chem 113: 258-72 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.049
BindingDB Entry DOI: 10.7270/Q29W0HCH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50152735
PNG
(CHEMBL3780448)
Show SMILES CC(COC(=O)c1ccc(Oc2nc(Oc3ccc(cc3)C(=O)OCC(C)N(C)C)nc(Oc3ccc(cc3)C(=O)OCC(C)N(C)C)n2)cc1)N(C)C
Show InChI InChI=1S/C39H48N6O9/c1-25(43(4)5)22-49-34(46)28-10-16-31(17-11-28)52-37-40-38(53-32-18-12-29(13-19-32)35(47)50-23-26(2)44(6)7)42-39(41-37)54-33-20-14-30(15-21-33)36(48)51-24-27(3)45(8)9/h10-21,25-27H,22-24H2,1-9H3
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n/an/a 1.64E+5n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human BuChE assessed as hydrolytic activity using butyrylthiocholine iodide as substrate measured for 15 mins by Ellmans assay


Eur J Med Chem 113: 258-72 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.049
BindingDB Entry DOI: 10.7270/Q29W0HCH
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50152736
PNG
(CHEMBL3780131)
Show SMILES COc1nc(Oc2ccc(cc2)C(=O)OCC(C)N(C)C)nc(Oc2ccc(cc2)C(=O)OCC(C)N(C)C)n1
Show InChI InChI=1S/C28H35N5O7/c1-18(32(3)4)16-37-24(34)20-8-12-22(13-9-20)39-27-29-26(36-7)30-28(31-27)40-23-14-10-21(11-15-23)25(35)38-17-19(2)33(5)6/h8-15,18-19H,16-17H2,1-7H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human BuChE assessed as hydrolytic activity using butyrylthiocholine iodide as substrate measured for 15 mins by Ellmans assay


Eur J Med Chem 113: 258-72 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.049
BindingDB Entry DOI: 10.7270/Q29W0HCH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%