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PubMed code 21920739

Compile data set for download or QSAR
Found 14 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


(Homo sapiens (Human))		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 23n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))		BDBM50327936
PNG
(CHEMBL1257767 | CHEMBL1618106 | N-n-heptyl-7-metho...)
Show SMILES CCCCCCCNc1c2CCCCc2nc2ccc(OC)cc12
Show InChI InChI=1S/C21H30N2O/c1-3-4-5-6-9-14-22-21-17-10-7-8-11-19(17)23-20-13-12-16(24-2)15-18(20)21/h12-13,15H,3-11,14H2,1-2H3,(H,22,23)
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n/an/a 40n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50327935
PNG
(CHEMBL1257885 | CHEMBL1618217 | N-n-hexyl-7-methox...)
Show SMILES CCCCCCNc1c2CCCCc2nc2ccc(OC)cc12
Show InChI InChI=1S/C20H28N2O/c1-3-4-5-8-13-21-20-16-9-6-7-10-18(16)22-19-12-11-15(23-2)14-17(19)20/h11-12,14H,3-10,13H2,1-2H3,(H,21,22)
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n/an/a 100n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50327936
PNG
(CHEMBL1257767 | CHEMBL1618106 | N-n-heptyl-7-metho...)
Show SMILES CCCCCCCNc1c2CCCCc2nc2ccc(OC)cc12
Show InChI InChI=1S/C21H30N2O/c1-3-4-5-6-9-14-22-21-17-10-7-8-11-19(17)23-20-13-12-16(24-2)15-18(20)21/h12-13,15H,3-11,14H2,1-2H3,(H,22,23)
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n/an/a 270n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		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 500n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (Human))		BDBM50327935
PNG
(CHEMBL1257885 | CHEMBL1618217 | N-n-hexyl-7-methox...)
Show SMILES CCCCCCNc1c2CCCCc2nc2ccc(OC)cc12
Show InChI InChI=1S/C20H28N2O/c1-3-4-5-8-13-21-20-16-9-6-7-10-18(16)22-19-12-11-15(23-2)14-17(19)20/h11-12,14H,3-10,13H2,1-2H3,(H,21,22)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50356766
PNG
(CHEMBL1917825)
Show SMILES COc1ccc2nc3CCCCc3c(NCCCC=C)c2c1
Show InChI InChI=1S/C19H24N2O/c1-3-4-7-12-20-19-15-8-5-6-9-17(15)21-18-11-10-14(22-2)13-16(18)19/h3,10-11,13H,1,4-9,12H2,2H3,(H,20,21)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50356766
PNG
(CHEMBL1917825)
Show SMILES COc1ccc2nc3CCCCc3c(NCCCC=C)c2c1
Show InChI InChI=1S/C19H24N2O/c1-3-4-7-12-20-19-15-8-5-6-9-17(15)21-18-11-10-14(22-2)13-16(18)19/h3,10-11,13H,1,4-9,12H2,2H3,(H,20,21)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50356767
PNG
(CHEMBL1917826)
Show SMILES COc1ccc2nc3CCCCc3c(N3CCCCCN(CCCCC3)c3c4CCCCc4nc4ccc(OC)cc34)c2c1
Show InChI InChI=1S/C38H48N4O2/c1-43-27-17-19-35-31(25-27)37(29-13-5-7-15-33(29)39-35)41-21-9-3-11-23-42(24-12-4-10-22-41)38-30-14-6-8-16-34(30)40-36-20-18-28(44-2)26-32(36)38/h17-20,25-26H,3-16,21-24H2,1-2H3
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n/an/a 4.60E+3n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50327939
PNG
(7-methoxytacrine | CHEMBL1256415)
Show SMILES COc1ccc2nc3CCCCc3c(N)c2c1
Show InChI InChI=1S/C14H16N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16)
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n/an/a 1.05E+4n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50327939
PNG
(7-methoxytacrine | CHEMBL1256415)
Show SMILES COc1ccc2nc3CCCCc3c(N)c2c1
Show InChI InChI=1S/C14H16N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50356770
PNG
(CHEMBL1914495)
Show SMILES COc1ccc2nc3CCCCc3c(NC(CBr)C=C)c2c1
Show InChI InChI=1S/C18H21BrN2O/c1-3-12(11-19)20-18-14-6-4-5-7-16(14)21-17-9-8-13(22-2)10-15(17)18/h3,8-10,12H,1,4-7,11H2,2H3,(H,20,21)
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n/an/a 7.88E+4n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50356770
PNG
(CHEMBL1914495)
Show SMILES COc1ccc2nc3CCCCc3c(NC(CBr)C=C)c2c1
Show InChI InChI=1S/C18H21BrN2O/c1-3-12(11-19)20-18-14-6-4-5-7-16(14)21-17-9-8-13(22-2)10-15(17)18/h3,8-10,12H,1,4-7,11H2,2H3,(H,20,21)
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n/an/a 8.91E+4n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50356767
PNG
(CHEMBL1917826)
Show SMILES COc1ccc2nc3CCCCc3c(N3CCCCCN(CCCCC3)c3c4CCCCc4nc4ccc(OC)cc34)c2c1
Show InChI InChI=1S/C38H48N4O2/c1-43-27-17-19-35-31(25-27)37(29-13-5-7-15-33(29)39-35)41-21-9-3-11-23-42(24-12-4-10-22-41)38-30-14-6-8-16-34(30)40-36-20-18-28(44-2)26-32(36)38/h17-20,25-26H,3-16,21-24H2,1-2H3
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n/an/a 6.56E+5n/an/an/an/an/an/a



Charles University in Prague

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins using spectrophotometer by Ellman's method

Bioorg Med Chem Lett 21: 6563-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.042
BindingDB Entry DOI: 10.7270/Q2HD7W2Q
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%