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Compile Data Set for Download or QSAR

Found 71 hits with Last Name = 'ríos' and Initial = 'cde l'   
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))
BDBM50384793
PNG
(CHEMBL2037384)
Show SMILES CC(=O)Nc1nn(C)c2nc3nc4CCCCc4c(N)c3cc12
Show InChI InChI=1S/C16H18N6O/c1-8(23)18-15-11-7-10-13(17)9-5-3-4-6-12(9)19-14(10)20-16(11)22(2)21-15/h7H,3-6H2,1-2H3,(H2,17,19,20)(H,18,21,23)
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155n/an/an/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Mixed type inhibition of electric eel AChE using acetylthiocholine as substrate by Lineweaver-Burk plot analysis


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
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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428n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of Electrophorus electricus AChE by Lineweaver-Burk plot analysis


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM31904
PNG
(CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...)
Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
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8.60E+3n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Binding affinity to Electrophorus electricus AChE peripheral anionic site


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM31904
PNG
(CHEMBL345124 | Propidium | Propidium Iodide, 2 | p...)
Show SMILES CC[N+](C)(CC)CCCn1c(-c2ccccc2)c2cc(N)ccc2c2ccc(=[NH2+])cc12
Show InChI InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
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8.90E+3n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Binding affinity to Electrophorus electricus AChE peripheral anionic site


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324068
PNG
(2-Chloro-6-(piperidin-1-yl)pyridine-3,5-dicarbonit...)
Show SMILES Clc1nc(N2CCCCC2)c(cc1C#N)C#N
Show InChI InChI=1S/C12H11ClN4/c13-11-9(7-14)6-10(8-15)12(16-11)17-4-2-1-3-5-17/h6H,1-5H2
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1.72E+4n/an/an/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Non competitive inhibition of Electrophorus electricus AChE by Lineweaver-Burk plot analysis


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 5.20n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Equus caballus BChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 27n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50384793
PNG
(CHEMBL2037384)
Show SMILES CC(=O)Nc1nn(C)c2nc3nc4CCCCc4c(N)c3cc12
Show InChI InChI=1S/C16H18N6O/c1-8(23)18-15-11-7-10-13(17)9-5-3-4-6-12(9)19-14(10)20-16(11)22(2)21-15/h7H,3-6H2,1-2H3,(H2,17,19,20)(H,18,21,23)
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n/an/a 69n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50384792
PNG
(CHEMBL2037385)
Show SMILES CC(=O)Nc1nn(C)c2nc3nc4CCCCc4c(N)c3c(-c3ccccc3)c12
Show InChI InChI=1S/C22H22N6O/c1-12(29)24-21-18-16(13-8-4-3-5-9-13)17-19(23)14-10-6-7-11-15(14)25-20(17)26-22(18)28(2)27-21/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,23,25,26)(H,24,27,29)
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n/an/a 230n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50384794
PNG
(CHEMBL2037380)
Show SMILES Cn1nc2nc3CCCCc3c(N)c2c1C#N
Show InChI InChI=1S/C12H13N5/c1-17-9(6-13)10-11(14)7-4-2-3-5-8(7)15-12(10)16-17/h2-5,14H2,1H3
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n/an/a 570n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50384796
PNG
(CHEMBL2037382)
Show SMILES Cn1nc2nc3CCCCc3c(N)c2c1C(N)=O
Show InChI InChI=1S/C12H15N5O/c1-17-10(11(14)18)8-9(13)6-4-2-3-5-7(6)15-12(8)16-17/h2-5,13H2,1H3,(H2,14,18)
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n/an/a 600n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324067
PNG
(2-Chloro-6-(pyrrolidin-1'-yl)pyridine-3,5-dicarbon...)
Show SMILES Clc1nc(N2CCCC2)c(cc1C#N)C#N
Show InChI InChI=1S/C11H9ClN4/c12-10-8(6-13)5-9(7-14)11(15-10)16-3-1-2-4-16/h5H,1-4H2
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n/an/a 800n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50384795
PNG
(CHEMBL2037381)
Show SMILES Cn1nc(C#N)c2c(N)c3CCCCc3nc12
Show InChI InChI=1S/C12H13N5/c1-17-12-10(9(6-13)16-17)11(14)7-4-2-3-5-8(7)15-12/h2-5H2,1H3,(H2,14,15)
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324049
PNG
(2-Amino-6-(pyrrolidin-1'-yl)pyridine-3,5-dicarboni...)
Show SMILES Nc1nc(N2CCCC2)c(cc1C#N)C#N
Show InChI InChI=1S/C11H11N5/c12-6-8-5-9(7-13)11(15-10(8)14)16-3-1-2-4-16/h5H,1-4H2,(H2,14,15)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50324059
PNG
(2-Amino-6-(7'-azabicyclo[2.2.1]heptan-7'-yl)-4-phe...)
Show SMILES Nc1nc(N2C3CCC2CC3)c(C#N)c(-c2ccccc2)c1C#N |THB:3:4:6.7:10.9|
Show InChI InChI=1S/C19H17N5/c20-10-15-17(12-4-2-1-3-5-12)16(11-21)19(23-18(15)22)24-13-6-7-14(24)9-8-13/h1-5,13-14H,6-9H2,(H2,22,23)
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n/an/a 3.80E+3n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324066
PNG
(2-Chloro-6-(dimethylamino)pyridine-3,5-dicarbonitr...)
Show SMILES CN(C)c1nc(Cl)c(cc1C#N)C#N
Show InChI InChI=1S/C9H7ClN4/c1-14(2)9-7(5-12)3-6(4-11)8(10)13-9/h3H,1-2H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50384796
PNG
(CHEMBL2037382)
Show SMILES Cn1nc2nc3CCCCc3c(N)c2c1C(N)=O
Show InChI InChI=1S/C12H15N5O/c1-17-10(11(14)18)8-9(13)6-4-2-3-5-7(6)15-12(8)16-17/h2-5,13H2,1H3,(H2,14,18)
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n/an/a 5.40E+3n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Equus caballus BChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324071
PNG
(2-Chloro-6-(pyrrolidin-1'-yl)-4-phenylpyridine-3,5...)
Show SMILES Clc1nc(N2CCCC2)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C17H13ClN4/c18-16-13(10-19)15(12-6-2-1-3-7-12)14(11-20)17(21-16)22-8-4-5-9-22/h1-3,6-7H,4-5,8-9H2
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n/an/a 5.60E+3n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50384795
PNG
(CHEMBL2037381)
Show SMILES Cn1nc(C#N)c2c(N)c3CCCCc3nc12
Show InChI InChI=1S/C12H13N5/c1-17-12-10(9(6-13)16-17)11(14)7-4-2-3-5-8(7)15-12/h2-5H2,1H3,(H2,14,15)
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n/an/a 6.30E+3n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Equus caballus BChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50384793
PNG
(CHEMBL2037384)
Show SMILES CC(=O)Nc1nn(C)c2nc3nc4CCCCc4c(N)c3cc12
Show InChI InChI=1S/C16H18N6O/c1-8(23)18-15-11-7-10-13(17)9-5-3-4-6-12(9)19-14(10)20-16(11)22(2)21-15/h7H,3-6H2,1-2H3,(H2,17,19,20)(H,18,21,23)
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n/an/a 6.30E+3n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Equus caballus BChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50384792
PNG
(CHEMBL2037385)
Show SMILES CC(=O)Nc1nn(C)c2nc3nc4CCCCc4c(N)c3c(-c3ccccc3)c12
Show InChI InChI=1S/C22H22N6O/c1-12(29)24-21-18-16(13-8-4-3-5-9-13)17-19(23)14-10-6-7-11-15(14)25-20(17)26-22(18)28(2)27-21/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,23,25,26)(H,24,27,29)
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n/an/a 9.00E+3n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of Equus caballus BChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50384797
PNG
(CHEMBL2037383)
Show SMILES Cn1nc(C(N)=O)c2c(NCCCCCCOc3ccccc3)c3CCCCc3nc12
Show InChI InChI=1S/C24H31N5O2/c1-29-24-20(22(28-29)23(25)30)21(18-13-7-8-14-19(18)27-24)26-15-9-2-3-10-16-31-17-11-5-4-6-12-17/h4-6,11-12H,2-3,7-10,13-16H2,1H3,(H2,25,30)(H,26,27)
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n/an/a 9.30E+3n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE preincubated for 10 mins measured after 15 mins by Ellman's method


Eur J Med Chem 46: 4676-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.05.068
BindingDB Entry DOI: 10.7270/Q24T6KDT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324068
PNG
(2-Chloro-6-(piperidin-1-yl)pyridine-3,5-dicarbonit...)
Show SMILES Clc1nc(N2CCCCC2)c(cc1C#N)C#N
Show InChI InChI=1S/C12H11ClN4/c13-11-9(7-14)6-10(8-15)12(16-11)17-4-2-1-3-5-17/h6H,1-5H2
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n/an/a 9.50E+3n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324070
PNG
(2-Chloro-6-(dimethylamino)-4-phenylpyridine-3,5-di...)
Show SMILES CN(C)c1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C15H11ClN4/c1-20(2)15-12(9-18)13(10-6-4-3-5-7-10)11(8-17)14(16)19-15/h3-7H,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324048
PNG
(2-Amino-6-dimethylamino-pyridine-3,5-dicarbonitril...)
Show SMILES CN(C)c1nc(N)c(cc1C#N)C#N
Show InChI InChI=1S/C9H9N5/c1-14(2)9-7(5-11)3-6(4-10)8(12)13-9/h3H,1-2H3,(H2,12,13)
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n/an/a 2.27E+4n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50324069
PNG
(2-Chloro-6-(7'-azabicyclo[2.2.1]heptan-7'-yl)pyrid...)
Show SMILES Clc1nc(N2C3CCC2CC3)c(cc1C#N)C#N |TLB:3:4:6.7:10.9|
Show InChI InChI=1S/C13H11ClN4/c14-12-8(6-15)5-9(7-16)13(17-12)18-10-1-2-11(18)4-3-10/h5,10-11H,1-4H2
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MMDB

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n/an/a 2.40E+4n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50324050
PNG
(2-Amino-6-(piperidin-1'-yl)pyridine-3,5-dicarbonit...)
Show SMILES Nc1nc(N2CCCCC2)c(cc1C#N)C#N
Show InChI InChI=1S/C12H13N5/c13-7-9-6-10(8-14)12(16-11(9)15)17-4-2-1-3-5-17/h6H,1-5H2,(H2,15,16)
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MMDB

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n/an/a 2.60E+4n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324069
PNG
(2-Chloro-6-(7'-azabicyclo[2.2.1]heptan-7'-yl)pyrid...)
Show SMILES Clc1nc(N2C3CCC2CC3)c(cc1C#N)C#N |TLB:3:4:6.7:10.9|
Show InChI InChI=1S/C13H11ClN4/c14-12-8(6-15)5-9(7-16)13(17-12)18-10-1-2-11(18)4-3-10/h5,10-11H,1-4H2
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n/an/a 7.50E+4n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324053
PNG
(2-Amino-6-(2-hydroxyethylamine)pyridine-3,5-dicarb...)
Show SMILES Nc1nc(NCCO)c(cc1C#N)C#N
Show InChI InChI=1S/C9H9N5O/c10-4-6-3-7(5-11)9(13-1-2-15)14-8(6)12/h3,15H,1-2H2,(H3,12,13,14)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324054
PNG
(2-Amino-6-propargylamine-pyridine-3,5-dicarbonitri...)
Show SMILES Nc1nc(NCC#C)c(cc1C#N)C#N
Show InChI InChI=1S/C10H7N5/c1-2-3-14-10-8(6-12)4-7(5-11)9(13)15-10/h1,4H,3H2,(H3,13,14,15)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324055
PNG
(2-Amino-6-(4-benzylpiperidin-1'-yl)pyridine-3,5-di...)
Show SMILES Nc1nc(N2CCC(Cc3ccccc3)CC2)c(cc1C#N)C#N
Show InChI InChI=1S/C19H19N5/c20-12-16-11-17(13-21)19(23-18(16)22)24-8-6-15(7-9-24)10-14-4-2-1-3-5-14/h1-5,11,15H,6-10H2,(H2,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324056
PNG
(2-Amino-6-dimethylamino-4-phenylpyridine-3,5-dicar...)
Show SMILES CN(C)c1nc(N)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C15H13N5/c1-20(2)15-12(9-17)13(10-6-4-3-5-7-10)11(8-16)14(18)19-15/h3-7H,1-2H3,(H2,18,19)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324057
PNG
(2-Amino-6-(pyrrolidin-1'-yl)-4-phenylpyridine-3,5-...)
Show SMILES Nc1nc(N2CCCC2)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C17H15N5/c18-10-13-15(12-6-2-1-3-7-12)14(11-19)17(21-16(13)20)22-8-4-5-9-22/h1-3,6-7H,4-5,8-9H2,(H2,20,21)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324058
PNG
(2-Amino-6-(piperidin-1'-yl)-4-phenylpyridine-3,5-d...)
Show SMILES Nc1nc(N2CCCCC2)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C18H17N5/c19-11-14-16(13-7-3-1-4-8-13)15(12-20)18(22-17(14)21)23-9-5-2-6-10-23/h1,3-4,7-8H,2,5-6,9-10H2,(H2,21,22)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324059
PNG
(2-Amino-6-(7'-azabicyclo[2.2.1]heptan-7'-yl)-4-phe...)
Show SMILES Nc1nc(N2C3CCC2CC3)c(C#N)c(-c2ccccc2)c1C#N |THB:3:4:6.7:10.9|
Show InChI InChI=1S/C19H17N5/c20-10-15-17(12-4-2-1-3-5-12)16(11-21)19(23-18(15)22)24-13-6-7-14(24)9-8-13/h1-5,13-14H,6-9H2,(H2,22,23)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324060
PNG
(2-Amino-6-benzylamino-4-phenylpyridine-3,5-dicarbo...)
Show SMILES Nc1nc(NCc2ccccc2)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C20H15N5/c21-11-16-18(15-9-5-2-6-10-15)17(12-22)20(25-19(16)23)24-13-14-7-3-1-4-8-14/h1-10H,13H2,(H3,23,24,25)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324061
PNG
(2-Amino-6-methoxypyridine-3,5-dicarbonitrile | CHE...)
Show SMILES COc1nc(N)c(cc1C#N)C#N
Show InChI InChI=1S/C8H6N4O/c1-13-8-6(4-10)2-5(3-9)7(11)12-8/h2H,1H3,(H2,11,12)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324062
PNG
(2-Amino-6-ethoxy-pyridine-3,5-dicarbonitrile | CHE...)
Show SMILES CCOc1nc(N)c(cc1C#N)C#N
Show InChI InChI=1S/C9H8N4O/c1-2-14-9-7(5-11)3-6(4-10)8(12)13-9/h3H,2H2,1H3,(H2,12,13)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324063
PNG
(2-Amino-6-(3-phenylpropoxy)pyridine-3,5-dicarbonit...)
Show SMILES Nc1nc(OCCCc2ccccc2)c(cc1C#N)C#N
Show InChI InChI=1S/C16H14N4O/c17-10-13-9-14(11-18)16(20-15(13)19)21-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8H2,(H2,19,20)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324064
PNG
(2-Amino-4-phenyl-6-(phenylthio)pyridine-3,5-dicarb...)
Show SMILES Nc1nc(Sc2ccccc2)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C19H12N4S/c20-11-15-17(13-7-3-1-4-8-13)16(12-21)19(23-18(15)22)24-14-9-5-2-6-10-14/h1-10H,(H2,22,23)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM74685
PNG
(2-amino-4-phenyl-6-sulfanylidene-1H-pyridine-3,5-d...)
Show SMILES Nc1[nH]c(=S)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C13H8N4S/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(18)17-12(9)16/h1-5H,(H3,16,17,18)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324072
PNG
(2-Chloro-4-phenyl-6-(piperidin-1-yl)pyridine-3,5-d...)
Show SMILES Clc1nc(N2CCCCC2)c(C#N)c(-c2ccccc2)c1C#N
Show InChI InChI=1S/C18H15ClN4/c19-17-14(11-20)16(13-7-3-1-4-8-13)15(12-21)18(22-17)23-9-5-2-6-10-23/h1,3-4,7-8H,2,5-6,9-10H2
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50324073
PNG
(2-Chloro-6-(7'-azabicyclo[2.2.1]heptan-7'-yl)-4-ph...)
Show SMILES Clc1nc(N2C3CCC2CC3)c(C#N)c(-c2ccccc2)c1C#N |TLB:3:4:9.10:6.7|
Show InChI InChI=1S/C19H15ClN4/c20-18-15(10-21)17(12-4-2-1-3-5-12)16(11-22)19(23-18)24-13-6-7-14(24)9-8-13/h1-5,13-14H,6-9H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50324048
PNG
(2-Amino-6-dimethylamino-pyridine-3,5-dicarbonitril...)
Show SMILES CN(C)c1nc(N)c(cc1C#N)C#N
Show InChI InChI=1S/C9H9N5/c1-14(2)9-7(5-11)3-6(4-10)8(12)13-9/h3H,1-2H3,(H2,12,13)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50324049
PNG
(2-Amino-6-(pyrrolidin-1'-yl)pyridine-3,5-dicarboni...)
Show SMILES Nc1nc(N2CCCC2)c(cc1C#N)C#N
Show InChI InChI=1S/C11H11N5/c12-6-8-5-9(7-13)11(15-10(8)14)16-3-1-2-4-16/h5H,1-4H2,(H2,14,15)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50324051
PNG
(2-Amino-6-(7'-azabicyclo[2.2.1]heptan-7'-yl)pyridi...)
Show SMILES Nc1nc(N2C3CCC2CC3)c(cc1C#N)C#N |TLB:3:4:6.7:10.9|
Show InChI InChI=1S/C13H13N5/c14-6-8-5-9(7-15)13(17-12(8)16)18-10-1-2-11(18)4-3-10/h5,10-11H,1-4H2,(H2,16,17)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50324052
PNG
(2-Amino-6-(4-hydroxy-piperidin-1'-yl)pyridine-3,5-...)
Show SMILES Nc1nc(N2CCC(O)CC2)c(cc1C#N)C#N
Show InChI InChI=1S/C12H13N5O/c13-6-8-5-9(7-14)12(16-11(8)15)17-3-1-10(18)2-4-17/h5,10,18H,1-4H2,(H2,15,16)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50324053
PNG
(2-Amino-6-(2-hydroxyethylamine)pyridine-3,5-dicarb...)
Show SMILES Nc1nc(NCCO)c(cc1C#N)C#N
Show InChI InChI=1S/C9H9N5O/c10-4-6-3-7(5-11)9(13-1-2-15)14-8(6)12/h3,15H,1-2H2,(H3,12,13,14)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50324054
PNG
(2-Amino-6-propargylamine-pyridine-3,5-dicarbonitri...)
Show SMILES Nc1nc(NCC#C)c(cc1C#N)C#N
Show InChI InChI=1S/C10H7N5/c1-2-3-14-10-8(6-12)4-7(5-11)9(13)15-10/h1,4H,3H2,(H3,13,14,15)
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Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM50324055
PNG
(2-Amino-6-(4-benzylpiperidin-1'-yl)pyridine-3,5-di...)
Show SMILES Nc1nc(N2CCC(Cc3ccccc3)CC2)c(cc1C#N)C#N
Show InChI InChI=1S/C19H19N5/c20-12-16-11-17(13-21)19(23-18(16)22)24-8-6-15(7-9-24)10-14-4-2-1-3-5-14/h1-5,11,15H,6-10H2,(H2,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Laboratorio de Radicales Libres y Química Computacional (IQOG, CSIC)

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE after 10 mins by Ellman's method


Bioorg Med Chem 18: 5861-72 (2010)


Article DOI: 10.1016/j.bmc.2010.06.095
BindingDB Entry DOI: 10.7270/Q23J3D5D
More data for this
Ligand-Target Pair
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