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PDB code 4EY5

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 18 hits 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
Cholinesterases

  (542/542 = 100%)
(Homo sapiens (Human))
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
Show InChI InChI=1/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+/s2
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n/an/a 21n/an/an/an/an/an/a



The Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human AChE by Ellman's method


Bioorg Med Chem 17: 6937-41 (2009)


Article DOI: 10.1016/j.bmc.2009.08.017
BindingDB Entry DOI: 10.7270/Q2J966GQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases

  (542/542 = 100%)
(Homo sapiens (Human))
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
Show InChI InChI=1/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+/s2
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n/an/a 45n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin)


Bioorg Med Chem Lett 23: 1544-7 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.083
BindingDB Entry DOI: 10.7270/Q2FB549P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases

  (542/542 = 100%)
(Homo sapiens (Human))
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
Show InChI InChI=1/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+/s2
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n/an/a 47n/an/an/an/an/an/a



National Institute on Aging

Curated by ChEMBL


Assay Description
Inhibitory concentration against human erythrocyte Acetylcholinesterase


J Med Chem 48: 986-94 (2005)


Article DOI: 10.1021/jm049309+
BindingDB Entry DOI: 10.7270/Q2TM7BWQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (480/542 = 89%)
(Rattus norvegicus (rat))
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
Show InChI InChI=1/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+/s2
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n/an/a 53n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against rat cortex acetylcholinesterase


Bioorg Med Chem Lett 15: 3834-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.132
BindingDB Entry DOI: 10.7270/Q27H1KBV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (507/542 = 94%)
(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
Show InChI InChI=1/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+/s2
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n/an/a 53n/an/an/an/an/an/a



Hoshi University

Curated by ChEMBL


Assay Description
Inhibition of bovine acetylcholinesterase


Bioorg Med Chem 15: 7803-8 (2007)


Article DOI: 10.1016/j.bmc.2007.08.043
BindingDB Entry DOI: 10.7270/Q2F190JK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (480/542 = 89%)
(Rattus norvegicus (rat))
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
Show InChI InChI=1/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+/s2
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n/an/a 65n/an/an/an/an/an/a



The Hong Kong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method


Bioorg Med Chem 21: 676-83 (2013)


Article DOI: 10.1016/j.bmc.2012.11.044
BindingDB Entry DOI: 10.7270/Q20C4X3F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (480/542 = 89%)
(Rattus norvegicus (rat))
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
Show InChI InChI=1/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+/s2
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n/an/a 72.4n/an/an/an/a5.0n/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of AChE in rat cortex at pH 5


Bioorg Med Chem 15: 1394-408 (2007)


Article DOI: 10.1016/j.bmc.2006.11.009
BindingDB Entry DOI: 10.7270/Q27W6BTX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (507/542 = 94%)
(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
Show InChI InChI=1/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+/s2
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n/an/a 74n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes


J Med Chem 43: 4657-66 (2001)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (507/542 = 94%)
(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
Show InChI InChI=1/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+/s2
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n/an/a 74n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against bovine acetylcholinesterase enzyme


J Med Chem 44: 4733-6 (2001)


Article DOI: 10.1021/jm010949b
BindingDB Entry DOI: 10.7270/Q2SF2WWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (507/542 = 94%)
(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
Show InChI InChI=1/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+/s2
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n/an/a 74n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes


J Med Chem 42: 3227-42 (1999)


Article DOI: 10.1021/jm980620z
BindingDB Entry DOI: 10.7270/Q2H70GH6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (507/542 = 94%)
(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
Show InChI InChI=1/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+/s2
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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

  (507/542 = 94%)
(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
Show InChI InChI=1/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+/s2
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n/an/a 74n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of bovine erythrocyte AChE


J Med Chem 49: 6833-40 (2006)


Article DOI: 10.1021/jm060945c
BindingDB Entry DOI: 10.7270/Q29K4C1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (480/542 = 89%)
(Rattus norvegicus (rat))
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
Show InChI InChI=1/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+/s2
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n/an/a 82n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate measured after 20 mins by Ellman's method


J Med Chem 59: 8326-44 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00636
BindingDB Entry DOI: 10.7270/Q24T6MBB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases

  (542/542 = 100%)
(Homo sapiens (Human))
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
Show InChI InChI=1/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+/s2
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n/an/a 260n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against acetylcholinesterase of human erythrocytes


J Med Chem 44: 4733-6 (2001)


Article DOI: 10.1021/jm010949b
BindingDB Entry DOI: 10.7270/Q2SF2WWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases

  (542/542 = 100%)
(Homo sapiens (Human))
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
Show InChI InChI=1/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+/s2
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n/an/a 260n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE


J Med Chem 49: 6833-40 (2006)


Article DOI: 10.1021/jm060945c
BindingDB Entry DOI: 10.7270/Q29K4C1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases

  (542/542 = 100%)
(Homo sapiens (Human))
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
Show InChI InChI=1/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+/s2
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n/an/a 260n/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase isolated from Human erythrocytes.


J Med Chem 43: 4657-66 (2001)


Article DOI: 10.1021/jm000980y
BindingDB Entry DOI: 10.7270/Q2Q52Q9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases

  (542/542 = 100%)
(Homo sapiens (Human))
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
Show InChI InChI=1/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+/s2
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n/an/a 600n/an/an/an/an/an/a



Fujian Normal University

Curated by ChEMBL


Assay Description
Inhibition of human acetylcholinesterase after 30 mins by microplate reader-based Ellman's method


J Nat Prod 78: 3067-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00600
BindingDB Entry DOI: 10.7270/Q2RX9DX7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholinesterases

  (542/542 = 100%)
(Homo sapiens (Human))
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
Show InChI InChI=1/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+/s2
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n/an/a 1.70E+3n/an/an/an/an/an/a



The University of Winnipeg

Curated by ChEMBL


Assay Description
Inhibition of AChE by Ellman's method


J Nat Prod 73: 1858-62 (2010)


Article DOI: 10.1021/np100494u
BindingDB Entry DOI: 10.7270/Q2TM7BC0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output