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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 402.4
BDBM82305
Wt: 286.5
BDBM50060533
Wt: 258.4
BDBM50060582
Purchase
Wt: 326.5
BDBM50119793
Wt: 298.4
BDBM50119779

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 32 hits in this display   
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


(Mus musculus (mouse))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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3.5n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Binding affinity to mouse AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (human))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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6n/an/an/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of human AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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25n/an/an/an/an/an/an/an/a



University of Arizona

Curated by PDSP Ki Database




J Pharmacol Exp Ther 284: 500-7 (1998)


Article DOI: 10.1021/acschembio.5b00655
BindingDB Entry DOI: 10.7270/Q2HX1B6S
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (human))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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460n/an/an/an/an/an/an/an/a



University of Bath

Curated by PDSP Ki Database




Mol Pharmacol 53: 950-62 (1998)


BindingDB Entry DOI: 10.7270/Q2B856PT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Mus musculus (mouse))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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460 -36.2n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (human))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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962n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




J Pharmacol Exp Ther 276: 289-97 (1996)


BindingDB Entry DOI: 10.7270/Q2GM85T1
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (human))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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1.30E+3n/an/an/an/an/an/an/an/a



Barrow Neurological Institute

Curated by PDSP Ki Database




Mol Pharmacol 64: 1283-94 (2003)


Article DOI: 10.1124/mol.64.6.1283
BindingDB Entry DOI: 10.7270/Q2GF0S2V
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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3.13E+3n/an/an/an/an/an/an/an/a



R. J. Reynolds Tobacco Company

Curated by PDSP Ki Database




Mol Pharmacol 29: 448-54 (1986)


BindingDB Entry DOI: 10.7270/Q269722Z
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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5.73E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes


Bioorg Med Chem Lett 12: 3067-71 (2002)


Article DOI: 10.1016/s0960-894x(02)00687-x
BindingDB Entry DOI: 10.7270/Q2Q81DNR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50119793
PNG
(1,1'-(dodecane-1,12-diyl)dipyridinium bromide | 1,...)
Show SMILES C(CCCCCC[n+]1ccccc1)CCCCC[n+]1ccccc1
Show InChI InChI=1S/C22H34N2/c1(3-5-7-11-17-23-19-13-9-14-20-23)2-4-6-8-12-18-24-21-15-10-16-22-24/h9-10,13-16,19-22H,1-8,11-12,17-18H2/q+2
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9.15E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes


Bioorg Med Chem Lett 12: 3067-71 (2002)


Article DOI: 10.1016/s0960-894x(02)00687-x
BindingDB Entry DOI: 10.7270/Q2Q81DNR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (human))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Bath

Curated by PDSP Ki Database




Mol Pharmacol 53: 950-62 (1998)


BindingDB Entry DOI: 10.7270/Q2B856PT
More data for this
Ligand-Target Pair
OPIATE Sigma


(RAT)
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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>1.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 81: 4983-7 (1984)


BindingDB Entry DOI: 10.7270/Q2JM284N
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6Beta4


(Chick)
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6Beta2


(Chick)
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Cholinergic, Nicotinic Alpha6


(Chick)
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Milan

Curated by PDSP Ki Database




Mol Pharmacol 63: 1329-37 (2003)


Article DOI: 10.1124/mol.63.6.1329
BindingDB Entry DOI: 10.7270/Q29W0D27
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50119779
PNG
(1,1'-(decane-1,10-diyl)dipyridinium iodide | 1,10-...)
Show SMILES C(CCCCC[n+]1ccccc1)CCCC[n+]1ccccc1
Show InChI InChI=1S/C20H30N2/c1(3-5-9-15-21-17-11-7-12-18-21)2-4-6-10-16-22-19-13-8-14-20-22/h7-8,11-14,17-20H,1-6,9-10,15-16H2/q+2
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1.87E+4n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes


Bioorg Med Chem Lett 12: 3067-71 (2002)


Article DOI: 10.1016/s0960-894x(02)00687-x
BindingDB Entry DOI: 10.7270/Q2Q81DNR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50119793
PNG
(1,1'-(dodecane-1,12-diyl)dipyridinium bromide | 1,...)
Show SMILES C(CCCCCC[n+]1ccccc1)CCCCC[n+]1ccccc1
Show InChI InChI=1S/C22H34N2/c1(3-5-7-11-17-23-19-13-9-14-20-23)2-4-6-8-12-18-24-21-15-10-16-22-24/h9-10,13-16,19-22H,1-8,11-12,17-18H2/q+2
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3.30E+4n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat br...


Bioorg Med Chem Lett 12: 3067-71 (2002)


Article DOI: 10.1016/s0960-894x(02)00687-x
BindingDB Entry DOI: 10.7270/Q2Q81DNR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50119779
PNG
(1,1'-(decane-1,10-diyl)dipyridinium iodide | 1,10-...)
Show SMILES C(CCCCC[n+]1ccccc1)CCCC[n+]1ccccc1
Show InChI InChI=1S/C20H30N2/c1(3-5-9-15-21-17-11-7-12-18-21)2-4-6-10-16-22-19-13-8-14-20-22/h7-8,11-14,17-20H,1-6,9-10,15-16H2/q+2
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat br...


Bioorg Med Chem Lett 12: 3067-71 (2002)


Article DOI: 10.1016/s0960-894x(02)00687-x
BindingDB Entry DOI: 10.7270/Q2Q81DNR
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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>1.00E+5n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat br...


Bioorg Med Chem Lett 12: 3067-71 (2002)


Article DOI: 10.1016/s0960-894x(02)00687-x
BindingDB Entry DOI: 10.7270/Q2Q81DNR
More data for this
Ligand-Target Pair
Acetylcholinesterase (AChE)


(Torpedo marmorata (Marbled electric ray))
BDBM82305
PNG
(Terephthalaldehyde, 4-I-4)
Show SMILES O=C(C[n+]1ccccc1)NN=Cc1ccc(C=NNC(=O)C[n+]2ccccc2)cc1
Show InChI InChI=1S/C22H20N6O2/c29-21(17-27-11-3-1-4-12-27)25-23-15-19-7-9-20(10-8-19)16-24-26-22(30)18-28-13-5-2-6-14-28/h1-16H,17-18H2/p+2
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n/an/a 2.30n/an/an/an/a4.025



Université Louis Pasteur



Assay Description
The inhibitory activity of the equilibrated mixtures was determined. The activity of AChE was monitored by following the linear change in absorbance...


Chembiochem 2: 438-44 (2001)


Article DOI: 10.1002/1439-7633(20010601)2
BindingDB Entry DOI: 10.7270/Q2J964W8
More data for this
Ligand-Target Pair
Acetylcholinesterase (AChE)


(Torpedo marmorata (Marbled electric ray))
BDBM50119793
PNG
(1,1'-(dodecane-1,12-diyl)dipyridinium bromide | 1,...)
Show SMILES C(CCCCCC[n+]1ccccc1)CCCCC[n+]1ccccc1
Show InChI InChI=1S/C22H34N2/c1(3-5-7-11-17-23-19-13-9-14-20-23)2-4-6-8-12-18-24-21-15-10-16-22-24/h9-10,13-16,19-22H,1-8,11-12,17-18H2/q+2
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n/an/a 16n/an/an/an/a4.025



Université Louis Pasteur



Assay Description
The inhibitory activity of the equilibrated mixtures was determined. The activity of AChE was monitored by following the linear change in absorbance...


Chembiochem 2: 438-44 (2001)


Article DOI: 10.1002/1439-7633(20010601)2
BindingDB Entry DOI: 10.7270/Q2J964W8
More data for this
Ligand-Target Pair
Acetylcholinesterase (AChE)


(Torpedo marmorata (Marbled electric ray))
BDBM50119779
PNG
(1,1'-(decane-1,10-diyl)dipyridinium iodide | 1,10-...)
Show SMILES C(CCCCC[n+]1ccccc1)CCCC[n+]1ccccc1
Show InChI InChI=1S/C20H30N2/c1(3-5-9-15-21-17-11-7-12-18-21)2-4-6-10-16-22-19-13-8-14-20-22/h7-8,11-14,17-20H,1-6,9-10,15-16H2/q+2
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n/an/a 25.8n/an/an/an/a4.025



Université Louis Pasteur



Assay Description
The inhibitory activity of the equilibrated mixtures was determined. The activity of AChE was monitored by following the linear change in absorbance...


Chembiochem 2: 438-44 (2001)


Article DOI: 10.1002/1439-7633(20010601)2
BindingDB Entry DOI: 10.7270/Q2J964W8
More data for this
Ligand-Target Pair
Acetylcholinesterase (AChE)


(Torpedo marmorata (Marbled electric ray))
BDBM50060533
PNG
(1,12-Bis(trimethyl ammonium)dodecane dibromide | 1...)
Show SMILES C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C18H42N2/c1-19(2,3)17-15-13-11-9-7-8-10-12-14-16-18-20(4,5)6/h7-18H2,1-6H3/q+2
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PubMed
n/an/a 93.2n/an/an/an/a4.025



Université Louis Pasteur



Assay Description
The inhibitory activity of the equilibrated mixtures was determined. The activity of AChE was monitored by following the linear change in absorbance...


Chembiochem 2: 438-44 (2001)


Article DOI: 10.1002/1439-7633(20010601)2
BindingDB Entry DOI: 10.7270/Q2J964W8
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50119779
PNG
(1,1'-(decane-1,10-diyl)dipyridinium iodide | 1,10-...)
Show SMILES C(CCCCC[n+]1ccccc1)CCCC[n+]1ccccc1
Show InChI InChI=1S/C20H30N2/c1(3-5-9-15-21-17-11-7-12-18-21)2-4-6-10-16-22-19-13-8-14-20-22/h7-8,11-14,17-20H,1-6,9-10,15-16H2/q+2
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PubMed
n/an/a 400n/an/an/an/an/an/a



Military Health Sciences

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE after 5 mins by Ellman's method


Bioorg Med Chem Lett 20: 1763-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.034
BindingDB Entry DOI: 10.7270/Q2BK1CGS
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (human))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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n/an/a 820n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of histone H3 receptor


Bioorg Med Chem 16: 2968-73 (2008)


Article DOI: 10.1016/j.bmc.2007.12.048
BindingDB Entry DOI: 10.7270/Q27S7PMQ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Institut de Chimie des Substances Naturelles

Curated by ChEMBL


Assay Description
Inhibition of acetylcholine esterase (unknown origin)


Bioorg Med Chem 22: 4474-89 (2014)


Article DOI: 10.1016/j.bmc.2014.04.019
BindingDB Entry DOI: 10.7270/Q29K4CW0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase (AChE)


(Torpedo marmorata (Marbled electric ray))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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Article
PubMed
n/an/a 1.06E+3n/an/an/an/a4.025



Université Louis Pasteur



Assay Description
The inhibitory activity of the equilibrated mixtures was determined. The activity of AChE was monitored by following the linear change in absorbance...


Chembiochem 2: 438-44 (2001)


Article DOI: 10.1002/1439-7633(20010601)2
BindingDB Entry DOI: 10.7270/Q2J964W8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterase


(Homo sapiens (human))
BDBM50119779
PNG
(1,1'-(decane-1,10-diyl)dipyridinium iodide | 1,10-...)
Show SMILES C(CCCCC[n+]1ccccc1)CCCC[n+]1ccccc1
Show InChI InChI=1S/C20H30N2/c1(3-5-9-15-21-17-11-7-12-18-21)2-4-6-10-16-22-19-13-8-14-20-22/h7-8,11-14,17-20H,1-6,9-10,15-16H2/q+2
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n/an/a 5.00E+3n/an/an/an/an/an/a



Military Health Sciences

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE after 5 mins by Ellman's method


Bioorg Med Chem Lett 20: 1763-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.034
BindingDB Entry DOI: 10.7270/Q2BK1CGS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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PubMed
n/an/a 5.90E+3n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of AChE


Bioorg Med Chem 16: 2968-73 (2008)


Article DOI: 10.1016/j.bmc.2007.12.048
BindingDB Entry DOI: 10.7270/Q27S7PMQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phospholipase A2, major isoenzyme


(Sus scrofa (pig))
BDBM50119793
PNG
(1,1'-(dodecane-1,12-diyl)dipyridinium bromide | 1,...)
Show SMILES C(CCCCCC[n+]1ccccc1)CCCCC[n+]1ccccc1
Show InChI InChI=1S/C22H34N2/c1(3-5-7-11-17-23-19-13-9-14-20-23)2-4-6-8-12-18-24-21-15-10-16-22-24/h9-10,13-16,19-22H,1-8,11-12,17-18H2/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic PLA2 after 1 hr by radiometric method


Bioorg Med Chem 17: 6329-39 (2009)


Article DOI: 10.1016/j.bmc.2009.07.037
BindingDB Entry DOI: 10.7270/Q27081JD
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50060533
PNG
(1,12-Bis(trimethyl ammonium)dodecane dibromide | 1...)
Show SMILES C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C18H42N2/c1-19(2,3)17-15-13-11-9-7-8-10-12-14-16-18-20(4,5)6/h7-18H2,1-6H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair
Phospholipase B


(Cryptococcus neoformans)
BDBM50060582
PNG
(1,10-Bis(trimethyl ammonium)decane dibromide | 1,1...)
Show SMILES C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
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n/an/a>2.50E+5n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL


Assay Description
Inhibition of Cryptococccus neoformans H99 PLB1activity


J Med Chem 49: 811-6 (2006)


Article DOI: 10.1021/jm0508843
BindingDB Entry DOI: 10.7270/Q2M61JT1
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BDBM4
JPEG
BDBM50060533
JPEG
CHEBI
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PC sid
PDB
PC cid
PC sid
-21.29.55-313.58n/a35.1



Lund University





J Phys Chem B 112: 11310-6 (2008)

BDBM11
JPEG
BDBM50060533
JPEG
CHEBI
KEGG
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PC cid
PC sid
-19.4-9.71-9.703.29n/a35.1



Lund University





J Phys Chem B 112: 11310-6 (2008)

BDBM4
JPEG
BDBM50060582
JPEG
CHEBI
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-177.71-252.88n/a35.1



Lund University





J Phys Chem B 112: 11310-6 (2008)

BDBM11
JPEG
BDBM50060582
JPEG
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-12.6-7.89-4.702.14n/a35.1



Lund University





J Phys Chem B 112: 11310-6 (2008)