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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50026503   
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


(Bos taurus (bovine))
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 0.120n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50262879
PNG
(3-hydroxy-5-(4-(3-hydroxy-5-(trimethylammonio)phen...)
Show SMILES C[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc(c2)[N+](C)(C)C)c1
Show InChI InChI=1S/C22H32N2O4/c1-23(2,3)17-11-19(25)15-21(13-17)27-9-7-8-10-28-22-14-18(24(4,5)6)12-20(26)16-22/h11-16H,7-10H2,1-6H3/p+2
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n/an/a 0.170n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50262878
PNG
(3-hydroxy-5-(3-(3-hydroxy-5-(trimethylammonio)phen...)
Show SMILES C[N+](C)(C)c1cc(O)cc(OCCCOc2cc(O)cc(c2)[N+](C)(C)C)c1
Show InChI InChI=1S/C21H30N2O4/c1-22(2,3)16-10-18(24)14-20(12-16)26-8-7-9-27-21-13-17(23(4,5)6)11-19(25)15-21/h10-15H,7-9H2,1-6H3/p+2
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n/an/a 0.490n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50262926
PNG
(3-(4-(3,4-dimethyl-2-oxo-2H-chromen-7-yloxy)butoxy...)
Show SMILES Cc1c(C)c(=O)oc2cc(OCCCCOc3cc(O)cc(c3)[N+](C)(C)C)ccc12
Show InChI InChI=1S/C24H29NO5/c1-16-17(2)24(27)30-23-15-20(8-9-22(16)23)28-10-6-7-11-29-21-13-18(25(3,4)5)12-19(26)14-21/h8-9,12-15H,6-7,10-11H2,1-5H3/p+1
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n/an/a 1n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50262880
PNG
(3-(3-(3,4-dimethyl-2-oxo-2H-chromen-7-yloxy)propox...)
Show SMILES Cc1c(C)c(=O)oc2cc(OCCCOc3cc(O)cc(c3)[N+](C)(C)C)ccc12
Show InChI InChI=1S/C23H27NO5/c1-15-16(2)23(26)29-22-14-19(7-8-21(15)22)27-9-6-10-28-20-12-17(24(3,4)5)11-18(25)13-20/h7-8,11-14H,6,9-10H2,1-5H3/p+1
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n/an/a 2.10n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
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 8n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50199522
PNG
((+)-huperzine A | (+-)-HA | (-)-1-Amino-13-ethylid...)
Show SMILES C\C=C1/[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(C)=C2 |r,c:18,THB:1:2:14.15.17:5.11.4|
Show InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
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n/an/a 74n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Bos taurus (bovine))
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 134n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50262928
PNG
(3,3'-(butane-1,4-diylbis(oxy)bis(N,N,N-trimethyl-b...)
Show SMILES C[N+](C)(C)c1cccc(OCCCCOc2cccc(c2)[N+](C)(C)C)c1
Show InChI InChI=1S/C22H34N2O2/c1-23(2,3)19-11-9-13-21(17-19)25-15-7-8-16-26-22-14-10-12-20(18-22)24(4,5)6/h9-14,17-18H,7-8,15-16H2,1-6H3/q+2
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n/an/a 158n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50262828
PNG
(7-(4-(3-(dimethylamino)-5-hydroxyphenoxy)butoxy)-3...)
Show SMILES CN(C)c1cc(O)cc(OCCCCOc2ccc3c(C)c(C)c(=O)oc3c2)c1
Show InChI InChI=1S/C23H27NO5/c1-15-16(2)23(26)29-22-14-19(7-8-21(15)22)27-9-5-6-10-28-20-12-17(24(3)4)11-18(25)13-20/h7-8,11-14,25H,5-6,9-10H2,1-4H3
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n/an/a 275n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50262926
PNG
(3-(4-(3,4-dimethyl-2-oxo-2H-chromen-7-yloxy)butoxy...)
Show SMILES Cc1c(C)c(=O)oc2cc(OCCCCOc3cc(O)cc(c3)[N+](C)(C)C)ccc12
Show InChI InChI=1S/C24H29NO5/c1-16-17(2)24(27)30-23-15-20(8-9-22(16)23)28-10-6-7-11-29-21-13-18(25(3,4)5)12-19(26)14-21/h8-9,12-15H,6-7,10-11H2,1-5H3/p+1
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n/an/a 708n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of equine BChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50262879
PNG
(3-hydroxy-5-(4-(3-hydroxy-5-(trimethylammonio)phen...)
Show SMILES C[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc(c2)[N+](C)(C)C)c1
Show InChI InChI=1S/C22H32N2O4/c1-23(2,3)17-11-19(25)15-21(13-17)27-9-7-8-10-28-22-14-18(24(4,5)6)12-20(26)16-22/h11-16H,7-10H2,1-6H3/p+2
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n/an/a 715n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of equine BChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50262878
PNG
(3-hydroxy-5-(3-(3-hydroxy-5-(trimethylammonio)phen...)
Show SMILES C[N+](C)(C)c1cc(O)cc(OCCCOc2cc(O)cc(c2)[N+](C)(C)C)c1
Show InChI InChI=1S/C21H30N2O4/c1-22(2,3)16-10-18(24)14-20(12-16)26-8-7-9-27-21-13-17(23(4,5)6)11-19(25)15-21/h10-15H,7-9H2,1-6H3/p+2
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n/an/a 718n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of equine BChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50262827
PNG
(7-(3-(3-(dimethylamino)-5-hydroxyphenoxy)propoxy)-...)
Show SMILES CN(C)c1cc(O)cc(OCCCOc2ccc3c(C)c(C)c(=O)oc3c2)c1
Show InChI InChI=1S/C22H25NO5/c1-14-15(2)22(25)28-21-13-18(6-7-20(14)21)26-8-5-9-27-19-11-16(23(3)4)10-17(24)12-19/h6-7,10-13,24H,5,8-9H2,1-4H3
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n/an/a 871n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50262880
PNG
(3-(3-(3,4-dimethyl-2-oxo-2H-chromen-7-yloxy)propox...)
Show SMILES Cc1c(C)c(=O)oc2cc(OCCCOc3cc(O)cc(c3)[N+](C)(C)C)ccc12
Show InChI InChI=1S/C23H27NO5/c1-15-16(2)23(26)29-22-14-19(7-8-21(15)22)27-9-6-10-28-20-12-17(24(3,4)5)11-18(25)13-20/h7-8,11-14H,6,9-10H2,1-5H3/p+1
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n/an/a 1.06E+3n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of equine BChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50262738
PNG
(3-(dimethylamino)-5-(3-(3-(dimethylamino)-5-hydrox...)
Show SMILES CN(C)c1cc(O)cc(OCCCOc2cc(O)cc(c2)N(C)C)c1
Show InChI InChI=1S/C19H26N2O4/c1-20(2)14-8-16(22)12-18(10-14)24-6-5-7-25-19-11-15(21(3)4)9-17(23)13-19/h8-13,22-23H,5-7H2,1-4H3
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n/an/a 1.91E+3n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50262928
PNG
(3,3'-(butane-1,4-diylbis(oxy)bis(N,N,N-trimethyl-b...)
Show SMILES C[N+](C)(C)c1cccc(OCCCCOc2cccc(c2)[N+](C)(C)C)c1
Show InChI InChI=1S/C22H34N2O2/c1-23(2,3)19-11-9-13-21(17-19)25-15-7-8-16-26-22-14-10-12-20(18-22)24(4,5)6/h9-14,17-18H,7-8,15-16H2,1-6H3/q+2
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n/an/a 2.34E+3n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of equine BChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50262785
PNG
(3-(benzyl(methyl)amino)-5-(3-(3-(dimethylamino)-5-...)
Show SMILES CN(C)c1cc(O)cc(OCCCOc2cc(O)cc(c2)N(C)Cc2ccccc2)c1
Show InChI InChI=1S/C25H30N2O4/c1-26(2)20-12-22(28)16-24(14-20)30-10-7-11-31-25-15-21(13-23(29)17-25)27(3)18-19-8-5-4-6-9-19/h4-6,8-9,12-17,28-29H,7,10-11,18H2,1-3H3
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n/an/a 6.17E+3n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50262784
PNG
(3-(dimethylamino)-5-(4-(3-(dimethylamino)-5-hydrox...)
Show SMILES CN(C)c1cc(O)cc(OCCCCOc2cc(O)cc(c2)N(C)C)c1
Show InChI InChI=1S/C20H28N2O4/c1-21(2)15-9-17(23)13-19(11-15)25-7-5-6-8-26-20-12-16(22(3)4)10-18(24)14-20/h9-14,23-24H,5-8H2,1-4H3
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n/an/a 6.46E+3n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50262927
PNG
(CHEMBL515492 | N-benzyl-3-hydroxy-5-(4-(3-hydroxy-...)
Show SMILES C[N+](C)(C)c1cc(O)cc(OCCCCOc2cc(O)cc(c2)[N+](C)(C)Cc2ccccc2)c1
Show InChI InChI=1S/C28H36N2O4/c1-29(2,3)23-15-25(31)19-27(17-23)33-13-9-10-14-34-28-18-24(16-26(32)20-28)30(4,5)21-22-11-7-6-8-12-22/h6-8,11-12,15-20H,9-10,13-14,21H2,1-5H3/p+2
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n/an/a 6.56E+3n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50055186
PNG
((3-Hydroxy-phenyl)-trimethyl-ammonium | CHEMBL3777...)
Show SMILES C[N+](C)(C)c1cccc(O)c1
Show InChI InChI=1S/C9H13NO/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3/p+1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Bos taurus (bovine))
BDBM50240393
PNG
(3,4-dimethyl-7-methoxycoumarin | 7-Methoxy-3,4-dim...)
Show SMILES COc1ccc2c(C)c(C)c(=O)oc2c1
Show InChI InChI=1S/C12H12O3/c1-7-8(2)12(13)15-11-6-9(14-3)4-5-10(7)11/h4-6H,1-3H3
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Article
PubMed
n/an/a 4.20E+4n/an/an/an/an/an/a



Università di Bari

Curated by ChEMBL


Assay Description
Inhibition of bovine AChE by Ellman's method


Bioorg Med Chem 16: 7450-6 (2008)


Article DOI: 10.1016/j.bmc.2008.06.022
BindingDB Entry DOI: 10.7270/Q2NC611F
More data for this
Ligand-Target Pair