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Compile Data Set for Download or QSAR

Found 10 hits with Last Name = 'aguinaldo' and Initial = 'ma'   
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
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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n/an/a 640n/an/an/an/an/an/a



University of Santo Tomas

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman's assay


Eur J Med Chem 46: 3118-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.025
BindingDB Entry DOI: 10.7270/Q27P8ZR5
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50346859
PNG
(CHEMBL1797184)
Show SMILES COC(=O)C1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CCO[C@H]5CCN5CC[C@]7([C@H]4N(C2)c2c7cccc2OC)[C@H]65)CN2CC[C@@]4([C@H]32)C1=Nc1ccccc41
Show InChI InChI=1S/C43H50N4O5/c1-49-30-9-5-7-28-32(30)47-24-39(20-25-21-40-13-18-51-31(40)10-15-45-16-12-43(28,34(25)47)36(40)45)23-46-17-11-42-27-6-3-4-8-29(27)44-33(42)26(35(48)50-2)22-41(37(42)46)14-19-52-38(39)41/h3-9,25-26,31,34,36-38H,10-24H2,1-2H3/t25-,26?,31+,34+,36+,37+,38+,39+,40-,41+,42+,43+/m1/s1
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n/an/a 6.20E+3n/an/an/an/an/an/a



University of Santo Tomas

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by colorimetric Ellman's assay


Eur J Med Chem 46: 3118-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.025
BindingDB Entry DOI: 10.7270/Q27P8ZR5
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(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
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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n/an/a 8.40E+3n/an/an/an/an/an/a



University of Santo Tomas

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by colorimetric Ellman's assay


Eur J Med Chem 46: 3118-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.025
BindingDB Entry DOI: 10.7270/Q27P8ZR5
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50346858
PNG
(CHEMBL1797183)
Show SMILES COC(=O)C1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CC(=O)O[C@H]5CCN5CC[C@]7([C@H]4N(C2)c2c7cccc2OC)[C@H]65)[C@@H](O)N2CC[C@@]4([C@H]32)C1=Nc1ccccc41
Show InChI InChI=1S/C43H48N4O7/c1-51-28-9-5-7-26-31(28)47-22-41(19-23-18-40-21-30(48)54-29(40)10-14-45-15-11-43(26,33(23)47)35(40)45)37-39(13-17-53-37)20-24(34(49)52-2)32-42(12-16-46(36(39)42)38(41)50)25-6-3-4-8-27(25)44-32/h3-9,23-24,29,33,35-38,50H,10-22H2,1-2H3/t23-,24?,29-,33-,35-,36-,37+,38+,39-,40-,41-,42-,43-/m0/s1
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n/an/a 1.64E+4n/an/an/an/an/an/a



University of Santo Tomas

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by colorimetric Ellman's assay


Eur J Med Chem 46: 3118-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.025
BindingDB Entry DOI: 10.7270/Q27P8ZR5
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50346861
PNG
(CHEMBL1079129)
Show SMILES COC(=O)C1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CC(=O)C[C@H]5CCN5CC[C@]7([C@H]65)c5cccc(OC)c5N(C2)[C@@]47O)CN2CC[C@@]4([C@H]32)C1=Nc1ccccc41
Show InChI InChI=1S/C44H50N4O6/c1-52-32-9-5-7-30-33(32)48-24-39(19-26-20-41-21-27(49)18-25(41)10-14-46-16-12-43(30,37(41)46)44(26,48)51)23-47-15-11-42-29-6-3-4-8-31(29)45-34(42)28(35(50)53-2)22-40(36(42)47)13-17-54-38(39)40/h3-9,25-26,28,36-38,51H,10-24H2,1-2H3/t25-,26-,28?,36+,37+,38+,39+,40+,41+,42+,43-,44-/m1/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Santo Tomas

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by colorimetric Ellman's assay


Eur J Med Chem 46: 3118-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.025
BindingDB Entry DOI: 10.7270/Q27P8ZR5
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50346860
PNG
(CHEMBL1797185)
Show SMILES COC(=O)C1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CC(=O)O[C@H]5CCN5CC[C@]7([C@H]4N(C2)c2c7cccc2OC)[C@H]65)CN2CC[C@@]4([C@H]32)C1=Nc1ccccc41
Show InChI InChI=1S/C43H48N4O6/c1-50-29-9-5-7-27-32(29)47-23-39(18-24-19-41-21-31(48)53-30(41)10-14-45-15-12-43(27,34(24)47)37(41)45)22-46-16-11-42-26-6-3-4-8-28(26)44-33(42)25(35(49)51-2)20-40(36(42)46)13-17-52-38(39)40/h3-9,24-25,30,34,36-38H,10-23H2,1-2H3/t24-,25?,30+,34+,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1
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n/an/a 2.02E+4n/an/an/an/an/an/a



University of Santo Tomas

Curated by ChEMBL


Assay Description
Inhibition of equine serum BChE by colorimetric Ellman's assay


Eur J Med Chem 46: 3118-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.025
BindingDB Entry DOI: 10.7270/Q27P8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50346859
PNG
(CHEMBL1797184)
Show SMILES COC(=O)C1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CCO[C@H]5CCN5CC[C@]7([C@H]4N(C2)c2c7cccc2OC)[C@H]65)CN2CC[C@@]4([C@H]32)C1=Nc1ccccc41
Show InChI InChI=1S/C43H50N4O5/c1-49-30-9-5-7-28-32(30)47-24-39(20-25-21-40-13-18-51-31(40)10-15-45-16-12-43(28,34(25)47)36(40)45)23-46-17-11-42-27-6-3-4-8-29(27)44-33(42)26(35(48)50-2)22-41(37(42)46)14-19-52-38(39)41/h3-9,25-26,31,34,36-38H,10-24H2,1-2H3/t25-,26?,31+,34+,36+,37+,38+,39+,40-,41+,42+,43+/m1/s1
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n/an/a 8.70E+4n/an/an/an/an/an/a



University of Santo Tomas

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman's assay


Eur J Med Chem 46: 3118-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.025
BindingDB Entry DOI: 10.7270/Q27P8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50346861
PNG
(CHEMBL1079129)
Show SMILES COC(=O)C1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CC(=O)C[C@H]5CCN5CC[C@]7([C@H]65)c5cccc(OC)c5N(C2)[C@@]47O)CN2CC[C@@]4([C@H]32)C1=Nc1ccccc41
Show InChI InChI=1S/C44H50N4O6/c1-52-32-9-5-7-30-33(32)48-24-39(19-26-20-41-21-27(49)18-25(41)10-14-46-16-12-43(30,37(41)46)44(26,48)51)23-47-15-11-42-29-6-3-4-8-31(29)45-34(42)28(35(50)53-2)22-40(36(42)47)13-17-54-38(39)40/h3-9,25-26,28,36-38,51H,10-24H2,1-2H3/t25-,26-,28?,36+,37+,38+,39+,40+,41+,42+,43-,44-/m1/s1
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n/an/a 9.00E+4n/an/an/an/an/an/a



University of Santo Tomas

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman's assay


Eur J Med Chem 46: 3118-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.025
BindingDB Entry DOI: 10.7270/Q27P8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50346860
PNG
(CHEMBL1797185)
Show SMILES COC(=O)C1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CC(=O)O[C@H]5CCN5CC[C@]7([C@H]4N(C2)c2c7cccc2OC)[C@H]65)CN2CC[C@@]4([C@H]32)C1=Nc1ccccc41
Show InChI InChI=1S/C43H48N4O6/c1-50-29-9-5-7-27-32(29)47-23-39(18-24-19-41-21-31(48)53-30(41)10-14-45-15-12-43(27,34(24)47)37(41)45)22-46-16-11-42-26-6-3-4-8-28(26)44-33(42)25(35(49)51-2)20-40(36(42)46)13-17-52-38(39)40/h3-9,24-25,30,34,36-38H,10-23H2,1-2H3/t24-,25?,30+,34+,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1
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n/an/a 9.10E+4n/an/an/an/an/an/a



University of Santo Tomas

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman's assay


Eur J Med Chem 46: 3118-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.025
BindingDB Entry DOI: 10.7270/Q27P8ZR5
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50346858
PNG
(CHEMBL1797183)
Show SMILES COC(=O)C1C[C@]23CCO[C@H]2[C@@]2(C[C@@H]4C[C@]56CC(=O)O[C@H]5CCN5CC[C@]7([C@H]4N(C2)c2c7cccc2OC)[C@H]65)[C@@H](O)N2CC[C@@]4([C@H]32)C1=Nc1ccccc41
Show InChI InChI=1S/C43H48N4O7/c1-51-28-9-5-7-26-31(28)47-22-41(19-23-18-40-21-30(48)54-29(40)10-14-45-15-11-43(26,33(23)47)35(40)45)37-39(13-17-53-37)20-24(34(49)52-2)32-42(12-16-46(36(39)42)38(41)50)25-6-3-4-8-27(25)44-32/h3-9,23-24,29,33,35-38,50H,10-22H2,1-2H3/t23-,24?,29-,33-,35-,36-,37+,38+,39-,40-,41-,42-,43-/m0/s1
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n/an/a 9.40E+4n/an/an/an/an/an/a



University of Santo Tomas

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman's assay


Eur J Med Chem 46: 3118-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.025
BindingDB Entry DOI: 10.7270/Q27P8ZR5
More data for this
Ligand-Target Pair