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PubMed code 28552337

Compile data set for download or QSAR
Found 15 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))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242974
PNG
(CHEMBL4072825)
Show SMILES COc1ccc(cc1)N1C(=O)C2CN(C)C3(C2C1=O)C(=O)c1ccccc1C3=O
Show InChI InChI=1S/C22H18N2O5/c1-23-11-16-17(22(23)18(25)14-5-3-4-6-15(14)19(22)26)21(28)24(20(16)27)12-7-9-13(29-2)10-8-12/h3-10,16-17H,11H2,1-2H3
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n/an/a 780n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242995
PNG
(CHEMBL4088091)
Show SMILES CN1CC2C(C(=O)N(C)C2=O)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C16H14N2O4/c1-17-7-10-11(15(22)18(2)14(10)21)16(17)12(19)8-5-3-4-6-9(8)13(16)20/h3-6,10-11H,7H2,1-2H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242971
PNG
(CHEMBL4089033)
Show SMILES CN1CC2C(C(=O)N(C3CCCCC3)C2=O)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H22N2O4/c1-22-11-15-16(20(27)23(19(15)26)12-7-3-2-4-8-12)21(22)17(24)13-9-5-6-10-14(13)18(21)25/h5-6,9-10,12,15-16H,2-4,7-8,11H2,1H3
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n/an/a 4.12E+3n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242973
PNG
(CHEMBL4104459)
Show SMILES CN1CC2C(C(=O)N(C2=O)c2ccc(cc2)[N+]([O-])=O)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H15N3O6/c1-22-10-15-16(21(22)17(25)13-4-2-3-5-14(13)18(21)26)20(28)23(19(15)27)11-6-8-12(9-7-11)24(29)30/h2-9,15-16H,10H2,1H3
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n/an/a 6.60E+3n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242979
PNG
(CHEMBL4090159)
Show SMILES CN1CC2C(C(=O)N(C2=O)c2ccc(C)cc2)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C22H18N2O4/c1-12-7-9-13(10-8-12)24-20(27)16-11-23(2)22(17(16)21(24)28)18(25)14-5-3-4-6-15(14)19(22)26/h3-10,16-17H,11H2,1-2H3
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n/an/a 7.34E+3n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242992
PNG
(CHEMBL4066805)
Show SMILES COc1ccccc1N1C(=O)C2CN(C)C3(C2C1=O)C(=O)c1ccccc1C3=O
Show InChI InChI=1S/C22H18N2O5/c1-23-11-14-17(22(23)18(25)12-7-3-4-8-13(12)19(22)26)21(28)24(20(14)27)15-9-5-6-10-16(15)29-2/h3-10,14,17H,11H2,1-2H3
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n/an/a 1.11E+4n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242993
PNG
(CHEMBL4093532)
Show SMILES CC(C)c1ccc(cc1)N1C(=O)C2CN(C)C3(C2C1=O)C(=O)c1ccccc1C3=O
Show InChI InChI=1S/C24H22N2O4/c1-13(2)14-8-10-15(11-9-14)26-22(29)18-12-25(3)24(19(18)23(26)30)20(27)16-6-4-5-7-17(16)21(24)28/h4-11,13,18-19H,12H2,1-3H3
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n/an/a 1.22E+4n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242981
PNG
(CHEMBL4098808)
Show SMILES CN1CC2C(C(=O)N(C2=O)c2ccc(Cl)cc2)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H15ClN2O4/c1-23-10-15-16(20(28)24(19(15)27)12-8-6-11(22)7-9-12)21(23)17(25)13-4-2-3-5-14(13)18(21)26/h2-9,15-16H,10H2,1H3
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n/an/a 2.78E+4n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242969
PNG
(CHEMBL4060832)
Show SMILES CN1CC2C(C(=O)N(Cc3ccccc3)C2=O)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C22H18N2O4/c1-23-12-16-17(21(28)24(20(16)27)11-13-7-3-2-4-8-13)22(23)18(25)14-9-5-6-10-15(14)19(22)26/h2-10,16-17H,11-12H2,1H3
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n/an/a 4.11E+4n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242975
PNG
(CHEMBL4069096)
Show SMILES CCc1ccc(cc1)N1C(=O)C2CN(C)C3(C2C1=O)C(=O)c1ccccc1C3=O
Show InChI InChI=1S/C23H20N2O4/c1-3-13-8-10-14(11-9-13)25-21(28)17-12-24(2)23(18(17)22(25)29)19(26)15-6-4-5-7-16(15)20(23)27/h4-11,17-18H,3,12H2,1-2H3
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n/an/a 4.45E+4n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242982
PNG
(CHEMBL4071803)
Show SMILES CN1CC2C(C(=O)N(C2=O)c2ccc(F)cc2)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H15FN2O4/c1-23-10-15-16(20(28)24(19(15)27)12-8-6-11(22)7-9-12)21(23)17(25)13-4-2-3-5-14(13)18(21)26/h2-9,15-16H,10H2,1H3
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n/an/a 5.01E+4n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242980
PNG
(CHEMBL4079853)
Show SMILES CN1CC2C(C(=O)N(C2=O)c2ccccc2)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H16N2O4/c1-22-11-15-16(20(27)23(19(15)26)12-7-3-2-4-8-12)21(22)17(24)13-9-5-6-10-14(13)18(21)25/h2-10,15-16H,11H2,1H3
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n/an/a 6.98E+4n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242994
PNG
(CHEMBL4097877)
Show SMILES CN1CC2C(C(=O)N(C2=O)c2ccc(Br)cc2)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H15BrN2O4/c1-23-10-15-16(20(28)24(19(15)27)12-8-6-11(22)7-9-12)21(23)17(25)13-4-2-3-5-14(13)18(21)26/h2-9,15-16H,10H2,1H3
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n/an/a 7.33E+4n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50242972
PNG
(CHEMBL4080216)
Show SMILES CN1CC2C(C(=O)N(C2=O)c2cccc(F)c2)C11C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C21H15FN2O4/c1-23-10-15-16(20(28)24(19(15)27)12-6-4-5-11(22)9-12)21(23)17(25)13-7-2-3-8-14(13)18(21)26/h2-9,15-16H,10H2,1H3
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n/an/a 8.01E+4n/an/an/an/an/an/a



Madurai Kamaraj University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by...


Bioorg Med Chem Lett 27: 3071-3075 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.050
BindingDB Entry DOI: 10.7270/Q2BG2RDS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%