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Compile Data Set for Download or QSAR

Found 182 hits from Charles University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Homo sapiens (human))
BDBM50262988
PNG
(CHEMBL1200541 | N-(2-chlorobenzyl)-2-(2-(2-((2-chl...)
Show SMILES CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
Show InChI InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
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5n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50262988
PNG
(CHEMBL1200541 | N-(2-chlorobenzyl)-2-(2-(2-((2-chl...)
Show SMILES CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
Show InChI InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
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6n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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10n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50119797
PNG
(1,1'-(decane-1,10-diyl)diquinolinium iodide | 1,10...)
Show SMILES C(CCCCC[n+]1cccc2ccccc12)CCCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C28H34N2/c1(3-5-11-21-29-23-13-17-25-15-7-9-19-27(25)29)2-4-6-12-22-30-24-14-18-26-16-8-10-20-28(26)30/h7-10,13-20,23-24H,1-6,11-12,21-22H2/q+2
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40n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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50n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50119797
PNG
(1,1'-(decane-1,10-diyl)diquinolinium iodide | 1,10...)
Show SMILES C(CCCCC[n+]1cccc2ccccc12)CCCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C28H34N2/c1(3-5-11-21-29-23-13-17-25-15-7-9-19-27(25)29)2-4-6-12-22-30-24-14-18-26-16-8-10-20-28(26)30/h7-10,13-20,23-24H,1-6,11-12,21-22H2/q+2
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60n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM120262
PNG
(EDROPHONIUM BROMIDE | EDROPHONIUM CHLORIDE | Edrop...)
Show SMILES CC[N+](C)(C)c1cccc(O)c1
Show InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1
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800n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50339942
PNG
(1,1'-(naphthalene-2,7-diylbis(methylene))diquinoli...)
Show SMILES C(c1ccc2ccc(C[n+]3cccc4ccccc34)cc2c1)[n+]1cccc2ccccc12
Show InChI InChI=1S/C30H24N2/c1-3-11-29-26(7-1)9-5-17-31(29)21-23-13-15-25-16-14-24(20-28(25)19-23)22-32-18-6-10-27-8-2-4-12-30(27)32/h1-20H,21-22H2/q+2
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2.30E+3n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM120262
PNG
(EDROPHONIUM BROMIDE | EDROPHONIUM CHLORIDE | Edrop...)
Show SMILES CC[N+](C)(C)c1cccc(O)c1
Show InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1
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4.80E+3n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50339942
PNG
(1,1'-(naphthalene-2,7-diylbis(methylene))diquinoli...)
Show SMILES C(c1ccc2ccc(C[n+]3cccc4ccccc34)cc2c1)[n+]1cccc2ccccc12
Show InChI InChI=1S/C30H24N2/c1-3-11-29-26(7-1)9-5-17-31(29)21-23-13-15-25-16-14-24(20-28(25)19-23)22-32-18-6-10-27-8-2-4-12-30(27)32/h1-20H,21-22H2/q+2
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8.20E+3n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM8958
PNG
(10-(2-diethylaminopropyl)phenothiazine | CHEMBL120...)
Show SMILES CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
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2.50E+4n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM8958
PNG
(10-(2-diethylaminopropyl)phenothiazine | CHEMBL120...)
Show SMILES CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
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1.21E+7n/an/an/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50262988
PNG
(CHEMBL1200541 | N-(2-chlorobenzyl)-2-(2-(2-((2-chl...)
Show SMILES CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
Show InChI InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
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n/an/a 0.700n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte recombinant AChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50119797
PNG
(1,1'-(decane-1,10-diyl)diquinolinium iodide | 1,10...)
Show SMILES C(CCCCC[n+]1cccc2ccccc12)CCCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C28H34N2/c1(3-5-11-21-29-23-13-17-25-15-7-9-19-27(25)29)2-4-6-12-22-30-24-14-18-26-16-8-10-20-28(26)30/h7-10,13-20,23-24H,1-6,11-12,21-22H2/q+2
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n/an/a 1n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte recombinant AChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50119799
PNG
(1,11-di(1-quinoliniumyl)undecane; with dibromide i...)
Show SMILES C(CCCCC[n+]1cccc2ccccc12)CCCCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C29H36N2/c1(2-4-6-12-22-30-24-14-18-26-16-8-10-20-28(26)30)3-5-7-13-23-31-25-15-19-27-17-9-11-21-29(27)31/h8-11,14-21,24-25H,1-7,12-13,22-23H2/q+2
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n/an/a 10n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte recombinant AChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50119789
PNG
(1,1'-(dodecane-1,12-diyl)diquinolinium bromide | 1...)
Show SMILES C(CCCCCC[n+]1cccc2ccccc12)CCCCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C30H38N2/c1(3-5-7-13-23-31-25-15-19-27-17-9-11-21-29(27)31)2-4-6-8-14-24-32-26-16-20-28-18-10-12-22-30(28)32/h9-12,15-22,25-26H,1-8,13-14,23-24H2/q+2
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n/an/a 20n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte recombinant AChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
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

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins


Bioorg Med Chem Lett 20: 6093-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.044
BindingDB Entry DOI: 10.7270/Q2K937RW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM10624
PNG
(1,5-bis(4-allyldimethylammoniumphenyl)-pentan-3-on...)
Show SMILES C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1
Show InChI InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
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n/an/a 30n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte recombinant AChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
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

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins


Bioorg Med Chem Lett 20: 6093-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.044
BindingDB Entry DOI: 10.7270/Q2K937RW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50119787
PNG
(1,1''-(octane-1,8-diyl)diquinolinium iodide | 1,8-...)
Show SMILES C(CCCC[n+]1cccc2ccccc12)CCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C26H30N2/c1(3-9-19-27-21-11-15-23-13-5-7-17-25(23)27)2-4-10-20-28-22-12-16-24-14-6-8-18-26(24)28/h5-8,11-18,21-22H,1-4,9-10,19-20H2/q+2
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n/an/a 80n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte recombinant AChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50119772
PNG
(1,1'-(nonane-1,9-diyl)diquinolinium bromide | 1,9-...)
Show SMILES C(CCCC[n+]1cccc2ccccc12)CCCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C27H32N2/c1(2-4-10-20-28-22-12-16-24-14-6-8-18-26(24)28)3-5-11-21-29-23-13-17-25-15-7-9-19-27(25)29/h6-9,12-19,22-23H,1-5,10-11,20-21H2/q+2
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n/an/a 80n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte recombinant AChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50339948
PNG
(1,1'-hept-1,7-diyl-bis(quinolinium)dibromide | CHE...)
Show SMILES C(CCC[n+]1cccc2ccccc12)CCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C25H28N2/c1(2-8-18-26-20-10-14-22-12-4-6-16-24(22)26)3-9-19-27-21-11-15-23-13-5-7-17-25(23)27/h4-7,10-17,20-21H,1-3,8-9,18-19H2/q+2
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n/an/a 90n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte recombinant AChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
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

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins


Bioorg Med Chem Lett 20: 6093-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.044
BindingDB Entry DOI: 10.7270/Q2K937RW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50119797
PNG
(1,1'-(decane-1,10-diyl)diquinolinium iodide | 1,10...)
Show SMILES C(CCCCC[n+]1cccc2ccccc12)CCCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C28H34N2/c1(3-5-11-21-29-23-13-17-25-15-7-9-19-27(25)29)2-4-6-12-22-30-24-14-18-26-16-8-10-20-28(26)30/h7-10,13-20,23-24H,1-6,11-12,21-22H2/q+2
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n/an/a 100n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50327937
PNG
(CHEMBL1257766 | N-n-octyl-7-methoxytacrine hydroch...)
Show SMILES CCCCCCCCNc1c2CCCCc2nc2ccc(OC)cc12
Show InChI InChI=1S/C22H32N2O/c1-3-4-5-6-7-10-15-23-22-18-11-8-9-12-20(18)24-21-14-13-17(25-2)16-19(21)22/h13-14,16H,3-12,15H2,1-2H3,(H,23,24)
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n/an/a 120n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins


Bioorg Med Chem Lett 20: 6093-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.044
BindingDB Entry DOI: 10.7270/Q2K937RW
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.


J Med Chem 40: 408-12 (1997)


Article DOI: 10.1021/jm960666x
BindingDB Entry DOI: 10.7270/Q2GF0SNG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50339942
PNG
(1,1'-(naphthalene-2,7-diylbis(methylene))diquinoli...)
Show SMILES C(c1ccc2ccc(C[n+]3cccc4ccccc34)cc2c1)[n+]1cccc2ccccc12
Show InChI InChI=1S/C30H24N2/c1-3-11-29-26(7-1)9-5-17-31(29)21-23-13-15-25-16-14-24(20-28(25)19-23)22-32-18-6-10-27-8-2-4-12-30(27)32/h1-20H,21-22H2/q+2
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n/an/a 200n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
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

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins


Bioorg Med Chem Lett 20: 6093-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.044
BindingDB Entry DOI: 10.7270/Q2K937RW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50327938
PNG
(CHEMBL1257644 | N-n-nonyl-7-methoxytacrine hydroch...)
Show SMILES CCCCCCCCCNc1c2CCCCc2nc2ccc(OC)cc12
Show InChI InChI=1S/C23H34N2O/c1-3-4-5-6-7-8-11-16-24-23-19-12-9-10-13-21(19)25-22-15-14-18(26-2)17-20(22)23/h14-15,17H,3-13,16H2,1-2H3,(H,24,25)
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n/an/a 360n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins


Bioorg Med Chem Lett 20: 6093-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.044
BindingDB Entry DOI: 10.7270/Q2K937RW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50327937
PNG
(CHEMBL1257766 | N-n-octyl-7-methoxytacrine hydroch...)
Show SMILES CCCCCCCCNc1c2CCCCc2nc2ccc(OC)cc12
Show InChI InChI=1S/C22H32N2O/c1-3-4-5-6-7-10-15-23-22-18-11-8-9-12-20(18)24-21-14-13-17(25-2)16-19(21)22/h13-14,16H,3-12,15H2,1-2H3,(H,23,24)
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n/an/a 360n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins


Bioorg Med Chem Lett 20: 6093-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.044
BindingDB Entry DOI: 10.7270/Q2K937RW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50339948
PNG
(1,1'-hept-1,7-diyl-bis(quinolinium)dibromide | CHE...)
Show SMILES C(CCC[n+]1cccc2ccccc12)CCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C25H28N2/c1(2-8-18-26-20-10-14-22-12-4-6-16-24(22)26)3-9-19-27-21-11-15-23-13-5-7-17-25(23)27/h4-7,10-17,20-21H,1-3,8-9,18-19H2/q+2
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n/an/a 400n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50119789
PNG
(1,1'-(dodecane-1,12-diyl)diquinolinium bromide | 1...)
Show SMILES C(CCCCCC[n+]1cccc2ccccc12)CCCCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C30H38N2/c1(3-5-7-13-23-31-25-15-19-27-17-9-11-21-29(27)31)2-4-6-8-14-24-32-26-16-20-28-18-10-12-22-30(28)32/h9-12,15-22,25-26H,1-8,13-14,23-24H2/q+2
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n/an/a 400n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
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

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins


Bioorg Med Chem Lett 20: 6093-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.044
BindingDB Entry DOI: 10.7270/Q2K937RW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50119799
PNG
(1,11-di(1-quinoliniumyl)undecane; with dibromide i...)
Show SMILES C(CCCCC[n+]1cccc2ccccc12)CCCCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C29H36N2/c1(2-4-6-12-22-30-24-14-18-26-16-8-10-20-28(26)30)3-5-7-13-23-31-25-15-19-27-17-9-11-21-29(27)31/h8-11,14-21,24-25H,1-7,12-13,22-23H2/q+2
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n/an/a 500n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50119772
PNG
(1,1'-(nonane-1,9-diyl)diquinolinium bromide | 1,9-...)
Show SMILES C(CCCC[n+]1cccc2ccccc12)CCCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C27H32N2/c1(2-4-10-20-28-22-12-16-24-14-6-8-18-26(24)28)3-5-11-21-29-23-13-17-25-15-7-9-19-27(25)29/h6-9,12-19,22-23H,1-5,10-11,20-21H2/q+2
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n/an/a 600n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7585
PNG
((R,S)-Roscovitine | 2,6,9-Trisubstituted purine de...)
Show SMILES CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
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n/an/a 650n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.


J Med Chem 40: 408-12 (1997)


Article DOI: 10.1021/jm960666x
BindingDB Entry DOI: 10.7270/Q2GF0SNG
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50119787
PNG
(1,1''-(octane-1,8-diyl)diquinolinium iodide | 1,8-...)
Show SMILES C(CCCC[n+]1cccc2ccccc12)CCC[n+]1cccc2ccccc12
Show InChI InChI=1S/C26H30N2/c1(3-9-19-27-21-11-15-23-13-5-7-17-25(23)27)2-4-10-20-28-22-12-16-24-14-6-8-18-26(24)28/h5-8,11-18,21-22H,1-4,9-10,19-20H2/q+2
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n/an/a 700n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50056163
PNG
((S)-2-(6-(benzylamino)-9-isopropyl-9H-purin-2-ylam...)
Show SMILES CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.


J Med Chem 40: 408-12 (1997)


Article DOI: 10.1021/jm960666x
BindingDB Entry DOI: 10.7270/Q2GF0SNG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50339942
PNG
(1,1'-(naphthalene-2,7-diylbis(methylene))diquinoli...)
Show SMILES C(c1ccc2ccc(C[n+]3cccc4ccccc34)cc2c1)[n+]1cccc2ccccc12
Show InChI InChI=1S/C30H24N2/c1-3-11-29-26(7-1)9-5-17-31(29)21-23-13-15-25-16-14-24(20-28(25)19-23)22-32-18-6-10-27-8-2-4-12-30(27)32/h1-20H,21-22H2/q+2
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n/an/a 800n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte recombinant AChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM50339953
PNG
((Z)-1,1'-(but-2-ene-1,4-diyl)diquinolinium chlorid...)
Show SMILES C(\C=C/C[n+]1cccc2ccccc12)[n+]1cccc2ccccc12
Show InChI InChI=1S/C22H20N2/c1-3-13-21-19(9-1)11-7-17-23(21)15-5-6-16-24-18-8-12-20-10-2-4-14-22(20)24/h1-14,17-18H,15-16H2/q+2/b6-5-
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n/an/a 800n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50056169
PNG
(1-(6-Benzylamino-9-isopropyl-9H-purin-2-ylamino)-p...)
Show SMILES CC(O)CNc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C18H24N6O/c1-12(2)24-11-21-15-16(19-10-14-7-5-4-6-8-14)22-18(23-17(15)24)20-9-13(3)25/h4-8,11-13,25H,9-10H2,1-3H3,(H2,19,20,22,23)
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n/an/a 900n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.


J Med Chem 40: 408-12 (1997)


Article DOI: 10.1021/jm960666x
BindingDB Entry DOI: 10.7270/Q2GF0SNG
More data for this
Ligand-Target Pair
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

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE after 5 mins


Bioorg Med Chem Lett 20: 6093-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.044
BindingDB Entry DOI: 10.7270/Q2K937RW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50327941
PNG
(CHEMBL1257525 | N-n-dodecyl-7-methoxytacrine hydro...)
Show SMILES CCCCCCCCCCCCNc1c2CCCCc2nc2ccc(OC)cc12
Show InChI InChI=1S/C26H40N2O/c1-3-4-5-6-7-8-9-10-11-14-19-27-26-22-15-12-13-16-24(22)28-25-18-17-21(29-2)20-23(25)26/h17-18,20H,3-16,19H2,1-2H3,(H,27,28)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins


Bioorg Med Chem Lett 20: 6093-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.044
BindingDB Entry DOI: 10.7270/Q2K937RW
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
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 1.54E+3n/an/an/an/an/an/a



Charles University



Assay Description
The IC50 values were determined using the spectrophotometric Ellman's method. All of the tested compounds were dissolved in 0.01 M DMSO and then ...


Bioorg Chem 71: 244-256 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.010
BindingDB Entry DOI: 10.7270/Q2222SNQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50327938
PNG
(CHEMBL1257644 | N-n-nonyl-7-methoxytacrine hydroch...)
Show SMILES CCCCCCCCCNc1c2CCCCc2nc2ccc(OC)cc12
Show InChI InChI=1S/C23H34N2O/c1-3-4-5-6-7-8-11-16-24-23-19-12-9-10-13-21(19)25-22-15-14-18(26-2)17-20(22)23/h14-15,17H,3-13,16H2,1-2H3,(H,24,25)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE after 5 mins


Bioorg Med Chem Lett 20: 6093-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.044
BindingDB Entry DOI: 10.7270/Q2K937RW
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
BDBM8958
PNG
(10-(2-diethylaminopropyl)phenothiazine | CHEMBL120...)
Show SMILES CCN(CC)C(C)CN1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human plasmatic BChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50339953
PNG
((Z)-1,1'-(but-2-ene-1,4-diyl)diquinolinium chlorid...)
Show SMILES C(\C=C/C[n+]1cccc2ccccc12)[n+]1cccc2ccccc12
Show InChI InChI=1S/C22H20N2/c1-3-13-21-19(9-1)11-7-17-23(21)15-5-6-16-24-18-8-12-20-10-2-4-14-22(20)24/h1-14,17-18H,15-16H2/q+2/b6-5-
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n/an/a 2.00E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte recombinant AChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM10636
PNG
(2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C17H22N6O/c1-12(2)23-11-20-14-15(19-10-13-6-4-3-5-7-13)21-17(18-8-9-24)22-16(14)23/h3-7,11-12,24H,8-10H2,1-2H3,(H2,18,19,21,22)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.


J Med Chem 40: 408-12 (1997)


Article DOI: 10.1021/jm960666x
BindingDB Entry DOI: 10.7270/Q2GF0SNG
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(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 2.77E+3n/an/an/an/an/an/a



Charles University



Assay Description
The IC50 values were determined using the spectrophotometric Ellman's method. All of the tested compounds were dissolved in 0.01 M DMSO and then ...


Bioorg Chem 71: 244-256 (2017)


Article DOI: 10.1016/j.bioorg.2017.02.010
BindingDB Entry DOI: 10.7270/Q2222SNQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50339946
PNG
(1,1'-pent-1,5-diyl-bis(quinolinium)dibromide | CHE...)
Show SMILES C(CC[n+]1cccc2ccccc12)CC[n+]1cccc2ccccc12
Show InChI InChI=1S/C23H24N2/c1(6-16-24-18-8-12-20-10-2-4-14-22(20)24)7-17-25-19-9-13-21-11-3-5-15-23(21)25/h2-5,8-15,18-19H,1,6-7,16-17H2/q+2
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n/an/a 4.00E+3n/an/an/an/an/an/a



Charles University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte recombinant AChE by modified Ellman's method


Bioorg Med Chem Lett 21: 2505-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.047
BindingDB Entry DOI: 10.7270/Q2JW8F6N
More data for this
Ligand-Target Pair
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