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PubMed code 25156301

Compile data set for download or QSAR
Found 8 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))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins before substrate addition by Ellman method


Bioorg Med Chem 22: 5298-307 (2014)


Article DOI: 10.1016/j.bmc.2014.07.053
BindingDB Entry DOI: 10.7270/Q2M61MV9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50023607
PNG
(CHEMBL3355579)
Show SMILES COc1cc(CCC(=O)\C=C\CCCNc2c3C4CC(CC(C)=C4)Cc3nc3cc(Cl)ccc23)ccc1O |c:22|
Show InChI InChI=1S/C32H35ClN2O3/c1-20-14-22-16-23(15-20)31-28(17-22)35-27-19-24(33)9-11-26(27)32(31)34-13-5-3-4-6-25(36)10-7-21-8-12-29(37)30(18-21)38-2/h4,6,8-9,11-12,15,18-19,22-23,37H,3,5,7,10,13-14,16-17H2,1-2H3,(H,34,35)/b6-4+
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n/an/a 6.70n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins before substrate addition by Ellman method


Bioorg Med Chem 22: 5298-307 (2014)


Article DOI: 10.1016/j.bmc.2014.07.053
BindingDB Entry DOI: 10.7270/Q2M61MV9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50023606
PNG
(CHEMBL3355580)
Show SMILES COc1cc(CCC(=O)\C=C\c2ccc(CNc3c4C5CC(CC(C)=C5)Cc4nc4cc(Cl)ccc34)cc2)ccc1O |c:24|
Show InChI InChI=1S/C36H35ClN2O3/c1-22-15-26-17-27(16-22)35-32(18-26)39-31-20-28(37)10-13-30(31)36(35)38-21-25-5-3-23(4-6-25)7-11-29(40)12-8-24-9-14-33(41)34(19-24)42-2/h3-7,9-11,13-14,16,19-20,26-27,41H,8,12,15,17-18,21H2,1-2H3,(H,38,39)/b11-7+
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n/an/a 18n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins before substrate addition by Ellman method


Bioorg Med Chem 22: 5298-307 (2014)


Article DOI: 10.1016/j.bmc.2014.07.053
BindingDB Entry DOI: 10.7270/Q2M61MV9
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50023605
PNG
(CHEMBL3355581)
Show SMILES COc1cc(CCC(=O)\C=C\c2ccc(CNc3c4C5CC(CC(C)=C5)Cc4nc4cc(Cl)ccc34)cc2)cc(CN(C)C)c1O |c:24|
Show InChI InChI=1S/C39H42ClN3O3/c1-24-15-28-18-29(16-24)37-35(19-28)42-34-21-31(40)11-14-33(34)38(37)41-22-26-7-5-25(6-8-26)9-12-32(44)13-10-27-17-30(23-43(2)3)39(45)36(20-27)46-4/h5-9,11-12,14,16-17,20-21,28-29,45H,10,13,15,18-19,22-23H2,1-4H3,(H,41,42)/b12-9+
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n/an/a 21n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins before substrate addition by Ellman method


Bioorg Med Chem 22: 5298-307 (2014)


Article DOI: 10.1016/j.bmc.2014.07.053
BindingDB Entry DOI: 10.7270/Q2M61MV9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM10592
PNG
(7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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n/an/a 175n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide preincubated for 20 mins before substrate addition by Ellman method


Bioorg Med Chem 22: 5298-307 (2014)


Article DOI: 10.1016/j.bmc.2014.07.053
BindingDB Entry DOI: 10.7270/Q2M61MV9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50023605
PNG
(CHEMBL3355581)
Show SMILES COc1cc(CCC(=O)\C=C\c2ccc(CNc3c4C5CC(CC(C)=C5)Cc4nc4cc(Cl)ccc34)cc2)cc(CN(C)C)c1O |c:24|
Show InChI InChI=1S/C39H42ClN3O3/c1-24-15-28-18-29(16-24)37-35(19-28)42-34-21-31(40)11-14-33(34)38(37)41-22-26-7-5-25(6-8-26)9-12-32(44)13-10-27-17-30(23-43(2)3)39(45)36(20-27)46-4/h5-9,11-12,14,16-17,20-21,28-29,45H,10,13,15,18-19,22-23H2,1-4H3,(H,41,42)/b12-9+
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n/an/a 181n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide preincubated for 20 mins before substrate addition by Ellman method


Bioorg Med Chem 22: 5298-307 (2014)


Article DOI: 10.1016/j.bmc.2014.07.053
BindingDB Entry DOI: 10.7270/Q2M61MV9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50023606
PNG
(CHEMBL3355580)
Show SMILES COc1cc(CCC(=O)\C=C\c2ccc(CNc3c4C5CC(CC(C)=C5)Cc4nc4cc(Cl)ccc34)cc2)ccc1O |c:24|
Show InChI InChI=1S/C36H35ClN2O3/c1-22-15-26-17-27(16-22)35-32(18-26)39-31-20-28(37)10-13-30(31)36(35)38-21-25-5-3-23(4-6-25)7-11-29(40)12-8-24-9-14-33(41)34(19-24)42-2/h3-7,9-11,13-14,16,19-20,26-27,41H,8,12,15,17-18,21H2,1-2H3,(H,38,39)/b11-7+
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PubMed
n/an/a 742n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide preincubated for 20 mins before substrate addition by Ellman method


Bioorg Med Chem 22: 5298-307 (2014)


Article DOI: 10.1016/j.bmc.2014.07.053
BindingDB Entry DOI: 10.7270/Q2M61MV9
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50023607
PNG
(CHEMBL3355579)
Show SMILES COc1cc(CCC(=O)\C=C\CCCNc2c3C4CC(CC(C)=C4)Cc3nc3cc(Cl)ccc23)ccc1O |c:22|
Show InChI InChI=1S/C32H35ClN2O3/c1-20-14-22-16-23(15-20)31-28(17-22)35-27-19-24(33)9-11-26(27)32(31)34-13-5-3-4-6-25(36)10-7-21-8-12-29(37)30(18-21)38-2/h4,6,8-9,11-12,15,18-19,22-23,37H,3,5,7,10,13-14,16-17H2,1-2H3,(H,34,35)/b6-4+
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PubMed
n/an/a 982n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human serum BChE using butyrylthiocholine iodide preincubated for 20 mins before substrate addition by Ellman method


Bioorg Med Chem 22: 5298-307 (2014)


Article DOI: 10.1016/j.bmc.2014.07.053
BindingDB Entry DOI: 10.7270/Q2M61MV9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%