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PubMed code 22624880

Compile data set for download or QSAR
Found 16 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
Cholinesterase


(Equus caballus (Horse))		BDBM50396135
PNG
(CHEMBL2171328)
Show SMILES NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C19H27N3/c20-13-7-1-2-8-14-21-19-15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)19/h3,5,9,11H,1-2,4,6-8,10,12-14,20H2,(H,21,22)
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n/an/a 2n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of horse AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50396135
PNG
(CHEMBL2171328)
Show SMILES NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C19H27N3/c20-13-7-1-2-8-14-21-19-15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)19/h3,5,9,11H,1-2,4,6-8,10,12-14,20H2,(H,21,22)
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n/an/a 2.04n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of horse AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
Cholinesterase


(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 3.20n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of horse AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cholinesterase


(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 5.13n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of horse AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
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 15.6n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50396135
PNG
(CHEMBL2171328)
Show SMILES NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C19H27N3/c20-13-7-1-2-8-14-21-19-15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)19/h3,5,9,11H,1-2,4,6-8,10,12-14,20H2,(H,21,22)
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n/an/a 38.9n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50396135
PNG
(CHEMBL2171328)
Show SMILES NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C19H27N3/c20-13-7-1-2-8-14-21-19-15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)19/h3,5,9,11H,1-2,4,6-8,10,12-14,20H2,(H,21,22)
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n/an/a 39n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
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 45.7n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50401095
PNG
(CHEMBL2204447)
Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1COC(=O)CCC(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12)[C@H]1Oc2cc(O)cc(O)c2C(O)C1=O |r|
Show InChI InChI=1S/C48H51N3O12/c1-59-37-22-27(14-16-34(37)53)47-40(61-36-17-15-28(23-38(36)62-47)48-46(58)45(57)43-35(54)24-29(52)25-39(43)63-48)26-60-42(56)19-18-41(55)49-20-8-2-3-9-21-50-44-30-10-4-6-12-32(30)51-33-13-7-5-11-31(33)44/h4,6,10,12,14-17,22-25,40,45,47-48,52-54,57H,2-3,5,7-9,11,13,18-21,26H2,1H3,(H,49,55)(H,50,51)/t40-,45?,47-,48+/m0/s1
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n/an/a 49.7n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of horse AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50401095
PNG
(CHEMBL2204447)
Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1COC(=O)CCC(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12)[C@H]1Oc2cc(O)cc(O)c2C(O)C1=O |r|
Show InChI InChI=1S/C48H51N3O12/c1-59-37-22-27(14-16-34(37)53)47-40(61-36-17-15-28(23-38(36)62-47)48-46(58)45(57)43-35(54)24-29(52)25-39(43)63-48)26-60-42(56)19-18-41(55)49-20-8-2-3-9-21-50-44-30-10-4-6-12-32(30)51-33-13-7-5-11-31(33)44/h4,6,10,12,14-17,22-25,40,45,47-48,52-54,57H,2-3,5,7-9,11,13,18-21,26H2,1H3,(H,49,55)(H,50,51)/t40-,45?,47-,48+/m0/s1
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n/an/a 50.1n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of horse AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50401095
PNG
(CHEMBL2204447)
Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1COC(=O)CCC(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12)[C@H]1Oc2cc(O)cc(O)c2C(O)C1=O |r|
Show InChI InChI=1S/C48H51N3O12/c1-59-37-22-27(14-16-34(37)53)47-40(61-36-17-15-28(23-38(36)62-47)48-46(58)45(57)43-35(54)24-29(52)25-39(43)63-48)26-60-42(56)19-18-41(55)49-20-8-2-3-9-21-50-44-30-10-4-6-12-32(30)51-33-13-7-5-11-31(33)44/h4,6,10,12,14-17,22-25,40,45,47-48,52-54,57H,2-3,5,7-9,11,13,18-21,26H2,1H3,(H,49,55)(H,50,51)/t40-,45?,47-,48+/m0/s1
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n/an/a 53.7n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50401095
PNG
(CHEMBL2204447)
Show SMILES COc1cc(ccc1O)[C@@H]1Oc2cc(ccc2O[C@H]1COC(=O)CCC(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12)[C@H]1Oc2cc(O)cc(O)c2C(O)C1=O |r|
Show InChI InChI=1S/C48H51N3O12/c1-59-37-22-27(14-16-34(37)53)47-40(61-36-17-15-28(23-38(36)62-47)48-46(58)45(57)43-35(54)24-29(52)25-39(43)63-48)26-60-42(56)19-18-41(55)49-20-8-2-3-9-21-50-44-30-10-4-6-12-32(30)51-33-13-7-5-11-31(33)44/h4,6,10,12,14-17,22-25,40,45,47-48,52-54,57H,2-3,5,7-9,11,13,18-21,26H2,1H3,(H,49,55)(H,50,51)/t40-,45?,47-,48+/m0/s1
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n/an/a 53.9n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50401096
PNG
(CHEMBL2204448)
Show SMILES OC(=O)CCC(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C23H31N3O3/c27-21(13-14-22(28)29)24-15-7-1-2-8-16-25-23-17-9-3-5-11-19(17)26-20-12-6-4-10-18(20)23/h3,5,9,11H,1-2,4,6-8,10,12-16H2,(H,24,27)(H,25,26)(H,28,29)
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n/an/a 102n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50401096
PNG
(CHEMBL2204448)
Show SMILES OC(=O)CCC(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C23H31N3O3/c27-21(13-14-22(28)29)24-15-7-1-2-8-16-25-23-17-9-3-5-11-19(17)26-20-12-6-4-10-18(20)23/h3,5,9,11H,1-2,4,6-8,10,12-16H2,(H,24,27)(H,25,26)(H,28,29)
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n/an/a 102n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50401096
PNG
(CHEMBL2204448)
Show SMILES OC(=O)CCC(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C23H31N3O3/c27-21(13-14-22(28)29)24-15-7-1-2-8-16-25-23-17-9-3-5-11-19(17)26-20-12-6-4-10-18(20)23/h3,5,9,11H,1-2,4,6-8,10,12-16H2,(H,24,27)(H,25,26)(H,28,29)
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n/an/a 361n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of horse AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50401096
PNG
(CHEMBL2204448)
Show SMILES OC(=O)CCC(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C23H31N3O3/c27-21(13-14-22(28)29)24-15-7-1-2-8-16-25-23-17-9-3-5-11-19(17)26-20-12-6-4-10-18(20)23/h3,5,9,11H,1-2,4,6-8,10,12-16H2,(H,24,27)(H,25,26)(H,28,29)
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n/an/a 363n/an/an/an/an/an/a



Universit£t Regensburg

Curated by ChEMBL


Assay Description
Inhibition of horse AChE by colorimetric Ellman assay

J Med Chem 55: 5231-42 (2012)


Article DOI: 10.1021/jm300246n
BindingDB Entry DOI: 10.7270/Q2X06868
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%