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PubMed code 27085663

Compile data set for download or QSAR
Found 30 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


(Electrophorus electricus (Electric eel))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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Article
PubMed
n/an/a 540n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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PubMed
n/an/a 8.80E+3n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198181
PNG
(N-allyl-6-ethyl-4-(2'-oxopyrrolidin-1'-yl)...)
Show SMILES CCc1ccc2N(CC=C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C18H24N2O/c1-3-10-19-12-9-17(20-11-5-6-18(20)21)15-13-14(4-2)7-8-16(15)19/h3,7-8,13,17H,1,4-6,9-12H2,2H3
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n/an/a 2.56E+4n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198183
PNG
(N-allyl-6-bromo-4-(2'-oxopyrrolidin-1'-yl)...)
Show SMILES Brc1ccc2N(CC=C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C16H19BrN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h2,5-6,11,15H,1,3-4,7-10H2
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n/an/a 2.91E+4n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198178
PNG
(N-allyl-6-methyl-4-(2'-oxopyrrolidin-1'-yl...)
Show SMILES Cc1ccc2N(CC=C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C17H22N2O/c1-3-9-18-11-8-16(19-10-4-5-17(19)20)14-12-13(2)6-7-15(14)18/h3,6-7,12,16H,1,4-5,8-11H2,2H3
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n/an/a 3.17E+4n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198179
PNG
(N-allyl-6-methoxy-4-(2'-oxopyrrolidin-1'-y...)
Show SMILES COc1ccc2N(CC=C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C17H22N2O2/c1-3-9-18-11-8-16(19-10-4-5-17(19)20)14-12-13(21-2)6-7-15(14)18/h3,6-7,12,16H,1,4-5,8-11H2,2H3
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n/an/a 6.22E+4n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198180
PNG
(N-allyl-6-chloro-4-(2'-oxopyrrolidin-1'-yl...)
Show SMILES Clc1ccc2N(CC=C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C16H19ClN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h2,5-6,11,15H,1,3-4,7-10H2
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n/an/a 6.23E+4n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198182
PNG
(N-allyl-6-fluor-4-(2'-oxopyrrolidin-1'-yl)...)
Show SMILES Fc1ccc2N(CC=C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C16H19FN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h2,5-6,11,15H,1,3-4,7-10H2
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n/an/a 7.29E+4n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198179
PNG
(N-allyl-6-methoxy-4-(2'-oxopyrrolidin-1'-y...)
Show SMILES COc1ccc2N(CC=C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C17H22N2O2/c1-3-9-18-11-8-16(19-10-4-5-17(19)20)14-12-13(21-2)6-7-15(14)18/h3,6-7,12,16H,1,4-5,8-11H2,2H3
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n/an/a 7.51E+4n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198178
PNG
(N-allyl-6-methyl-4-(2'-oxopyrrolidin-1'-yl...)
Show SMILES Cc1ccc2N(CC=C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C17H22N2O/c1-3-9-18-11-8-16(19-10-4-5-17(19)20)14-12-13(2)6-7-15(14)18/h3,6-7,12,16H,1,4-5,8-11H2,2H3
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n/an/a 7.52E+4n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198182
PNG
(N-allyl-6-fluor-4-(2'-oxopyrrolidin-1'-yl)...)
Show SMILES Fc1ccc2N(CC=C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C16H19FN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h2,5-6,11,15H,1,3-4,7-10H2
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n/an/a 1.35E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198183
PNG
(N-allyl-6-bromo-4-(2'-oxopyrrolidin-1'-yl)...)
Show SMILES Brc1ccc2N(CC=C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C16H19BrN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h2,5-6,11,15H,1,3-4,7-10H2
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n/an/a 1.68E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198181
PNG
(N-allyl-6-ethyl-4-(2'-oxopyrrolidin-1'-yl)...)
Show SMILES CCc1ccc2N(CC=C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C18H24N2O/c1-3-10-19-12-9-17(20-11-5-6-18(20)21)15-13-14(4-2)7-8-16(15)19/h3,7-8,13,17H,1,4-6,9-12H2,2H3
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n/an/a 1.74E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198177
PNG
(N-allyl-4-(2'-oxopyrrolidin-1'-yl)-1,2,3,4...)
Show SMILES C=CCN1CCC(N2CCCC2=O)c2ccccc12
Show InChI InChI=1S/C16H20N2O/c1-2-10-17-12-9-15(18-11-5-8-16(18)19)13-6-3-4-7-14(13)17/h2-4,6-7,15H,1,5,8-12H2
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n/an/a 2.12E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198185
PNG
(N-propargyl-6-methyl-4-(2'-oxopyrrolidin-1'...)
Show SMILES Cc1ccc2N(CC#C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C17H20N2O/c1-3-9-18-11-8-16(19-10-4-5-17(19)20)14-12-13(2)6-7-15(14)18/h1,6-7,12,16H,4-5,8-11H2,2H3
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n/an/a 2.60E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198180
PNG
(N-allyl-6-chloro-4-(2'-oxopyrrolidin-1'-yl...)
Show SMILES Clc1ccc2N(CC=C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C16H19ClN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h2,5-6,11,15H,1,3-4,7-10H2
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n/an/a 2.94E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198189
PNG
(N-propargyl-6-fluor-4-(2'-oxopyrrolidin-1'...)
Show SMILES Fc1ccc2N(CC#C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C16H17FN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h1,5-6,11,15H,3-4,7-10H2
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n/an/a 3.76E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198187
PNG
(N-propargyl-6-chloro-4-(2'-oxopyrrolidin-1'...)
Show SMILES Clc1ccc2N(CC#C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C16H17ClN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h1,5-6,11,15H,3-4,7-10H2
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n/an/a 3.93E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198186
PNG
(N-propargyl-6-methoxy-4-(2'-oxopyrrolidin-1...)
Show SMILES COc1ccc2N(CC#C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C17H20N2O2/c1-3-9-18-11-8-16(19-10-4-5-17(19)20)14-12-13(21-2)6-7-15(14)18/h1,6-7,12,16H,4-5,8-11H2,2H3
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n/an/a 4.13E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198184
PNG
(N-propargyl-4-(2'-oxopyrrolidin-1'-yl)-1,2...)
Show SMILES O=C1CCCN1C1CCN(CC#C)c2ccccc12
Show InChI InChI=1S/C16H18N2O/c1-2-10-17-12-9-15(18-11-5-8-16(18)19)13-6-3-4-7-14(13)17/h1,3-4,6-7,15H,5,8-12H2
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UniChem
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n/an/a 4.21E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198188
PNG
(N-propargyl-6-ethyl-4-(2'-oxopyrrolidin-1'...)
Show SMILES CCc1ccc2N(CC#C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C18H22N2O/c1-3-10-19-12-9-17(20-11-5-6-18(20)21)15-13-14(4-2)7-8-16(15)19/h1,7-8,13,17H,4-6,9-12H2,2H3
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UniChem
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n/an/a 4.44E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198185
PNG
(N-propargyl-6-methyl-4-(2'-oxopyrrolidin-1'...)
Show SMILES Cc1ccc2N(CC#C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C17H20N2O/c1-3-9-18-11-8-16(19-10-4-5-17(19)20)14-12-13(2)6-7-15(14)18/h1,6-7,12,16H,4-5,8-11H2,2H3
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n/an/a 4.56E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198177
PNG
(N-allyl-4-(2'-oxopyrrolidin-1'-yl)-1,2,3,4...)
Show SMILES C=CCN1CCC(N2CCCC2=O)c2ccccc12
Show InChI InChI=1S/C16H20N2O/c1-2-10-17-12-9-15(18-11-5-8-16(18)19)13-6-3-4-7-14(13)17/h2-4,6-7,15H,1,5,8-12H2
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n/an/a 4.57E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM198190
PNG
(N-propargyl-6-bromo-4-(2'-oxopyrrolidin-1'...)
Show SMILES Brc1ccc2N(CC#C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C16H17BrN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h1,5-6,11,15H,3-4,7-10H2
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n/an/a 6.61E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198189
PNG
(N-propargyl-6-fluor-4-(2'-oxopyrrolidin-1'...)
Show SMILES Fc1ccc2N(CC#C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C16H17FN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h1,5-6,11,15H,3-4,7-10H2
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n/an/a 8.94E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198190
PNG
(N-propargyl-6-bromo-4-(2'-oxopyrrolidin-1'...)
Show SMILES Brc1ccc2N(CC#C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C16H17BrN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h1,5-6,11,15H,3-4,7-10H2
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n/an/a 8.95E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198184
PNG
(N-propargyl-4-(2'-oxopyrrolidin-1'-yl)-1,2...)
Show SMILES O=C1CCCN1C1CCN(CC#C)c2ccccc12
Show InChI InChI=1S/C16H18N2O/c1-2-10-17-12-9-15(18-11-5-8-16(18)19)13-6-3-4-7-14(13)17/h1,3-4,6-7,15H,5,8-12H2
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n/an/a 8.97E+5n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198186
PNG
(N-propargyl-6-methoxy-4-(2'-oxopyrrolidin-1...)
Show SMILES COc1ccc2N(CC#C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C17H20N2O2/c1-3-9-18-11-8-16(19-10-4-5-17(19)20)14-12-13(21-2)6-7-15(14)18/h1,6-7,12,16H,4-5,8-11H2,2H3
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n/an/a 1.21E+6n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198187
PNG
(N-propargyl-6-chloro-4-(2'-oxopyrrolidin-1'...)
Show SMILES Clc1ccc2N(CC#C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C16H17ClN2O/c1-2-8-18-10-7-15(19-9-3-4-16(19)20)13-11-12(17)5-6-14(13)18/h1,5-6,11,15H,3-4,7-10H2
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n/an/a 1.33E+6n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
Carboxylic ester hydrolase


(Equus caballus (Horse))
BDBM198188
PNG
(N-propargyl-6-ethyl-4-(2'-oxopyrrolidin-1'...)
Show SMILES CCc1ccc2N(CC#C)CCC(N3CCCC3=O)c2c1
Show InChI InChI=1S/C18H22N2O/c1-3-10-19-12-9-17(20-11-5-6-18(20)21)15-13-14(4-2)7-8-16(15)19/h1,7-8,13,17H,4-6,9-12H2,2H3
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n/an/a 1.98E+6n/an/an/an/a7.625



Universidad de Talcaa



Assay Description
In a 96-well plate, 50 uL of the sample dissolved in phosphate buffer (8 mmol/L K2HPO4, 2.3 mmol/L NaH2PO4, 150 mmol/L NaCl, and 0.05% Tween 20 at pH...


Chem Biol Drug Des 88: 498-510 (2016)


Article DOI: 10.1111/cbdd.12773
BindingDB Entry DOI: 10.7270/Q2NP237J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%